Table of contents for issues of Journal of Computational Chemistry

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Volume 1, Number 1, Spring, 1980
Volume 1, Number 2, Summer, 1980
Volume 1, Number 3, Autumn, 1980
Volume 1, Number 4, Winter, 1980
Volume 2, Number 1, Spring, 1981
Volume 2, Number 2, Summer, 1981
Volume 2, Number 3, Autumn, 1981
Volume 2, Number 4, Winter, 1981
Volume 3, Number 1, Spring, 1982
Volume 3, Number 2, Summer, 1982
Volume 3, Number 3, Autumn, 1982
Volume 3, Number 4, Winter, 1982
Volume 4, Number 1, Spring, 1983
Volume 4, Number 2, Summer, 1983
Volume 4, Number 3, Autumn, 1983
Volume 4, Number 4, Winter, 1983
Volume 5, Number 1, February, 1984
Volume 5, Number 2, April, 1984
Volume 5, Number 3, June, 1984
Volume 5, Number 4, August, 1984
Volume 5, Number 5, October, 1984
Volume 5, Number 6, December, 1984
Volume 6, Number 1, February, 1985
Volume 6, Number 2, April, 1985
Volume 6, Number 3, June, 1985
Volume 6, Number 4, August, 1985
Volume 6, Number 5, October, 1985
Volume 6, Number 6, December, 1985
Volume 7, Number 1, February, 1986
Volume 7, Number 2, April, 1986
Volume 7, Number 3, June, 1986
Volume 7, Number 4, August, 1986
Volume 7, Number 5, October, 1986
Volume 7, Number 6, December, 1986
Volume 8, Number 1, January, 1987
Volume 8, Number 2, March, 1987
Volume 8, Number 3, April, 1987
Volume 8, Number 4, June, 1987
Volume 8, Number 5, July, 1987
Volume 8, Number 6, September, 1987
Volume 8, Number 7, October, 1987
Volume 8, Number 8, December, 1987
Volume 9, Number 1, January, 1988
Volume 9, Number 2, March, 1988
Volume 9, Number 3, April, 1988
Volume 9, Number 4, June, 1988
Volume 9, Number 5, July, 1988
Volume 9, Number 6, September, 1988
Volume 9, Number 7, October, 1988
Volume 9, Number 8, December, 1988
Volume 10, Number 1, January, 1989
Volume 10, Number 2, March, 1989
Volume 10, Number 3, April, 1989
Volume 10, Number 4, June, 1989
Volume 10, Number 5, July, 1989
Volume 10, Number 6, September, 1989
Volume 10, Number 7, October, 1989
Volume 10, Number 8, December, 1989


Journal of Computational Chemistry
Volume 1, Number 1, Spring, 1980

               Donald R. Kelsey   Orbital topology. I. A basic topological
                                  model for chemical systems, an orbital
                                  mapping technique, and analyses of
                                  model, thermal electrocyclic reactions   3--20
               Donald R. Kelsey   Orbital topology. II. Orbital mapping of
                                  unsymmetrical molecules. A survey of the
                                  thermal isomerizations of Dewar isomers
                                  of isoelectronically substituted
                                  benzenes, cyclopentadienes, and
                                  cyclopentadienyl ions  . . . . . . . . . 21--29
             N. L. Allinger and   
                     Y. Yuh and   
                  J. T. Sprague   The structure and energies of some
                                  unsaturated four-membered ring
                                  carbocycles  . . . . . . . . . . . . . . 30--35
              D. B. Chesnut and   
               F. W. Whitehurst   A simplex optimized INDO calculation of
                                  $^{13}$C chemical shifts in hydrocarbons 36--45
                  C. Pottle and   
               M. S. Pottle and   
               R. W. Tuttle and   
                R. J. Kinch and   
                 H. A. Scheraga   Conformational analysis of proteins:
                                  Algorithms and data structures for array
                                  processing . . . . . . . . . . . . . . . 46--58
          Joe G. Norman Jr. and   
                  P. Barry Ryan   Metal--metal bond energies in Mo$_2$,
                                  Mo$_2$Cl, and Mo$_2$(O$_2$CH)$_4$  . . . 59--63
         Michael J. Rothman and   
        Lawrence S. Bartell and   
               Carl S. Ewig and   
              John R. Van Wazer   A pseudopotential SCF-MO study of Te . . 64--68
              Ian L. Cooper and   
      Christopher N. M. Pounder   A systematic CI procedure with modified
                                  virtual orbitals . . . . . . . . . . . . 69--75
                 Linda D. Iroff   On the gearing of methyl groups in
                                  hexamethylbenzene  . . . . . . . . . . . 76--80
            John B. Collins and   
        Andrew Streitwieser Jr.   Integrated spatial electron populations
                                  in molecules: Application to simple
                                  molecules  . . . . . . . . . . . . . . . 81--87
                T. J. Tseng and   
                 S. H. Hong and   
                M. A. Whitehead   Atomic X$_\alpha$ calculations based on
                                  E$^{HFS}$ ($\alpha$) = E$^{exp}$ . . . . 88--93
             Michael Kausch and   
 Paul von Ragué Schleyer   Isomeric structures of protonated ozone:
                                  a theoretical study  . . . . . . . . . . 94--98
              G. A. Jeffrey and   
                      R. Taylor   The application of molecular mechanics
                                  to the structures of carbohydrates . . . 99--109
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

Journal of Computational Chemistry
Volume 1, Number 2, Summer, 1980

                    A. Y. Meyer   Molecular mechanics of organic halides.
                                  III. Fluorinated olefins . . . . . . . . 111--117
              Alan L. Hinde and   
                 Addy Pross and   
                      Leo Radom   A theoretical approach to substituent
                                  effects. Interactions between directly
                                  bonded groups in the neutrals X NH$_2$,
                                  X OH, and X F and the anions X NH$^-$
                                  and X O$^-$  . . . . . . . . . . . . . . 118--128
              Armin Schweig and   
                   Walter Thiel   The C$_4$H$_4$CO potential surface.
                                  Reactions involving
                                  bicyclo[2.1.0]pentenone  . . . . . . . . 129--133
              Paul G. Mezey and   
      Ch. V. S. Ramachandra Rao   On the relative importance of core and
                                  valence shell representations in the
                                  calculation of conformational energies
                                  using small Gaussian basis sets  . . . . 134--140
        G. R. Demaré and   
             M. R. Peterson and   
            I. G. Csizmadia and   
                  O. P. Strausz   Conformational energy surfaces of
                                  triplet-state isomeric methyloxiranes    141--148
         K. Balasubramanian and   
           Joyce J. Kaufman and   
            Walter S. Koski and   
           Alexandru T. Balaban   Graph theoretical characterization and
                                  computer generation of certain
                                  carcinogenic benzenoid hydrocarbons and
                                  identification of bay regions  . . . . . 149--157
               David Feller and   
     Weston Thatcher Borden and   
             Ernest R. Davidson   A theoretical study of paths for
                                  decomposition and rearrangement of
                                  dihydroxycarbene . . . . . . . . . . . . 158--166
            Charles W. Bock and   
           Mendel Trachtman and   
                  Philip George   An ab initio study of the geometry,
                                  harmonic and anharmonic force fields,
                                  and fundamental vibrational frequencies
                                  of cis- and trans-thiolformic acid . . . 167--177
                P. G. Mezey and   
              O. P. Strausz and   
                   R. K. Gosavi   A note on density matrix extrapolation
                                  and multiple solutions of the
                                  unrestricted Hartree--Fock equations . . 178--180
             N. L. Allinger and   
                 S. Profeta Jr.   The torsional potential function for
                                  $n$-butane . . . . . . . . . . . . . . . 181--184
                Alan Hinchliffe   The barrier to internal rotation in
                                  Ge$_2$H$_6$  . . . . . . . . . . . . . . 185--188
                David Wirth and   
                Nathan L. Bauld   A theoretical comparison of cationic and
                                  anionic homoaromaticity: Reinforcement
                                  of cationic homoaromaticity by
                                  $\sigma$-nonclassical effects  . . . . . 189--191
                 Ulrich Burkert   Applications of molecular mechanics
                                  calculations in carbohydrate chemistry.
                                  I. Conformational and constitutional
                                  equilibria of tetraoxabicyclo[4.4.0]-
                                  and -[5.3.0] decanes, bicyclic diacetals
                                  of alditols  . . . . . . . . . . . . . . 192--198
              John A. Pople and   
                 Ute Seeger and   
                Rolf Seeger and   
            Paul V. R. Schleyer   The structure of carbon trioxide . . . . 199--203
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

Journal of Computational Chemistry
Volume 1, Number 3, Autumn, 1980

           Hiroshi Tatewaki and   
                Sigeru Huzinaga   A systematic preparation of new
                                  contracted Gaussian-type orbital sets.
                                  III. Second-row atoms from Li through ne 205--228
             Edgar F. Meyer Jr.   The computational application of the
                                  Cahn--Ingold--Prelog rules 1 and 2 . . . 229--232
          Samuel P. McManus and   
           Maurice R. Smith and   
          Margaret B. Smith and   
               Steven G. Shafer   Evaluation of MINDO /3 calculated
                                  structures. II. Branching errors in
                                  alkanes and cycloalkanes . . . . . . . . 233--239
                  Arvi Rauk and   
               H. Allan Peoples   The electronic structure and optical
                                  activity of conjugated dienes:
                                  1,3-Butadiene and $\alpha$- and
                                  $\beta$-phellandrene . . . . . . . . . . 240--256
          Joseph T. Sprague and   
             Norman L. Allinger   Graphite: a molecular mechanics
                                  treatment  . . . . . . . . . . . . . . . 257--260
                 David Hall and   
       Christine E. L. Headford   An analysis of the molecular packing of
                                  maleic hydrazide . . . . . . . . . . . . 261--265
        W. F. Van Gunsteren and   
                     M. Karplus   A method for constrained energy
                                  minimization of macromolecules . . . . . 266--274
               John R. Ball and   
                  Colin Thomson   Quantum chemical investigations of
                                  charge transfer interactions in relation
                                  to the electronic theory of cancer. II   275--280
         Norman L. Allinger and   
             Ulrich Burkert and   
          Salvatore Profeta Jr.   Ab initio calculations of the rotational
                                  potential functions for propylamine and
                                  ethylmethylamine . . . . . . . . . . . . 281--284
                 Ulrich Burkert   Ab initio calculations of the rotational
                                  potential functions for propanol and
                                  ethyl methyl ether . . . . . . . . . . . 285--287
           S. K. Srivastava and   
                   P. C. Mishra   Electronic structure of benzaldehyde: a
                                  comparative study of the lowest excited
                                  singlet $\pi^* \leftarrow \pi$ and
                                  $\pi^* \leftarrow n$ states  . . . . . . 288--294
                 Addy Pross and   
                      Leo Radom   A theoretical approach to substituent
                                  effects. Structural consequences of
                                  electrostatic and orbital interactions
                                  in model mono- and disubstituted
                                  methanes . . . . . . . . . . . . . . . . 295--300
             Richard Lavery and   
         Marcal De Oliveira and   
                Bernard Pullman   The electrostatic potential of yeast
                                  tRNA$^{Phe}$. II. The potentials of the
                                  phosphate groups in their various
                                  conformational states  . . . . . . . . . 301--306
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

Journal of Computational Chemistry
Volume 1, Number 4, Winter, 1980

        Robert A. Whiteside and   
      Raghavachari Krishnan and   
              John A. Pople and   
  Mary-Beth Krogh-Jespersen and   
Paul von Ragúe Schleyer and   
                Gottfried Wenke   Small elemental clusters. I. The
                                  structures of Be$_2$, Be$_3$, Be$_4$,
                                  and Be$_5$ . . . . . . . . . . . . . . . 307--322
       James B. Hendrickson and   
            Elaine Braun-Keller   Systematic synthesis design. 8.
                                  Generation of reaction sequences . . . . 323--333
                   B. R. De and   
               A. B. Sannigrahi   A comparative study of the structure and
                                  bonding of HOO, HOS, HSO, and HSS
                                  radicals by CNDO /2 and INDO methods . . 334--340
          Felice Zuccarello and   
             Giuseppe Buemi and   
                Antonio Raudino   Spectroscopic CNDO /CI study of some
                                  cyclic polyenes  . . . . . . . . . . . . 341--347
                   Rifaat Hilal   Molecular charge distribution and
                                  chemical binding in five-membered
                                  heterocycles. I  . . . . . . . . . . . . 348--357
                   Rifaat Hilal   Localized molecular orbitals and
                                  chemical binding in five-membered
                                  heterocycles. II . . . . . . . . . . . . 358--367
                 David Hall and   
                 Murray K. Wood   Prediction of the crystal structure of a
                                  cyclic tetrapeptide  . . . . . . . . . . 368--372
             Phillip George and   
            Charles W. Bock and   
               Mendel Trachtman   An ab initio study of the geometry and
                                  energy of six planar conformers of
                                  $\beta$-hydroxyacrolein  . . . . . . . . 373--385
                 Milan Randi\'c   Random walks and their diagnostic value
                                  for characterization of atomic
                                  environment  . . . . . . . . . . . . . . 386--399
               John R. Ball and   
                  Colin Thomson   Quantum chemical investigations of
                                  charge transfer interactions in relation
                                  to the electronic theory of cancer. IV.
                                  The interaction of formamide and the
                                  enol tautomers of several glyoxals . . . 400--406
       Michael C. Böhm and   
                   Rolf Gleiter   INDO-type calculations on the ground
                                  state and various ionic states of
                                  transition metal tricarbonyls  . . . . . 407--416
                 Z. Latajka and   
  M. M. Szczç\'sniak and   
               H. Ratajczak and   
           W. J. Orville-Thomas   Properties of strong hydrogen-bonded
                                  systems. II. Ab initio SCF--MO study of
                                  the hydrogen bond between nitric acid
                                  and ammonia  . . . . . . . . . . . . . . 417--419
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi


Journal of Computational Chemistry
Volume 2, Number 1, Spring, 1981

            Nathan L. Bauld and   
                    David Wirth   The origins of barriers to orbital
                                  symmetry/topology-allowed pericyclic
                                  reactions: Conjugate addition of
                                  methylene to $s$-cis-1,3-butadiene . . . 1--6
       William L. Jorgensen and   
                Mustafa Ibrahim   Ab initio studies of RO$^-$ \ldots HOR'
                                  complexes. Solvent effects on the
                                  relative acidities of water and methanol 7--11
             H. S. Randhawa and   
                   J. L. Kapoor   CN stretching frequencies in amide
                                  systems  . . . . . . . . . . . . . . . . 12--13
               George Brink and   
                 Leslie Glasser   Studies in hydrogen bonding: Association
                                  in methanol using an empirical potential 14--19
              Timothy Clark and   
 Paul von Ragué Schleyer   Conformational preferences of 34 valence
                                  electron A$_2$X$_4$ molecules: an ab
                                  initio Study of B$_2$F$_4$, B$_2$Cl$_4$,
                                  N$_2$O$_4$, and C$_2$O . . . . . . . . . 20--29
            Charles W. Bock and   
           Mendel Trachtman and   
                  Philip George   An ab initio study of the influence of
                                  substituents and intramolecular hydrogen
                                  bonding on the carbonyl bond length and
                                  stretching force constant. I.
                                  Monosubstituted carbonyl compounds . . . 30--37
                T. J. Tseng and   
                M. A. Whitehead   SCF--X$\alpha$-SW calculation on the
                                  molecule N$_2$ using theoretical
                                  $\alpha_{ta}$  . . . . . . . . . . . . . 38--40
                    S. Ehrenson   Cavity boundary effects within the
                                  Onsager theory for dielectrics . . . . . 41--52
          Kenneth B. Wiberg and   
             John J. Wendoloski   The electrical nature of C\bondH bonds
                                  and its relationship to infrared
                                  intensities  . . . . . . . . . . . . . . 53--57
G. Náaray-Szabó and   
                A. Grofcsik and   
             K. Kósa and   
                 M. Kubinyi and   
                      A. Martin   Simple calculation of electrostatic
                                  isopotential maps from bond fragments    58--62
           D. Van Hemelrijk and   
               W. Versichel and   
             C. Van Alsenoy and   
                    H. J. Geise   On the applicability of the MINDO /3
                                  method in studies of molecular
                                  structures in the vapor phase.
                                  Geometries, conformational energies, and
                                  vibrational amplitudes of alkenes and
                                  chloroalkanes  . . . . . . . . . . . . . 63--72
                Roman Osman and   
                 Sid Topiol and   
                Harel Weinstein   Electron density redistribution in the
                                  stabilization of a molecular stacking
                                  complex: the nature and correction of
                                  basis set superposition errors . . . . . 73--82
          Gunnar Karlström   On the possibility of improving the
                                  integral evaluation section in ab initio
                                  Hartree--Fock calculations on large
                                  molecules  . . . . . . . . . . . . . . . 83--86
                 H. Berthod and   
                     A. Pullman   Molecular potential, cation binding, and
                                  hydration properties of the carboxylate
                                  anion. Ab initio studies with an
                                  extended polarized basis set . . . . . . 87--95
           Hiroshi Tatewaki and   
              Yoshiko Sakai and   
                Sigeru Huzinaga   A systematic preparation of new
                                  contracted Gaussian-type orbital sets.
                                  IV. The effect of additional $3 s$
                                  functions introduced by the use of the
                                  six-membered $3 d$ GTOs  . . . . . . . . 96--99
              Yoshiko Sakai and   
           Hiroshi Tatewaki and   
                Sigeru Huzinaga   A systematic preparation of new
                                  contracted Gaussian-type orbital sets.
                                  V. From Na through Ca  . . . . . . . . . 100--107
              Yoshiko Sakai and   
           Hiroshi Tatewaki and   
                Sigeru Huzinaga   A systematic preparation of new
                                  contracted Gaussian-type orbital sets.
                                  VI. Ab initio calculation on molecules
                                  containing Na through Cl . . . . . . . . 108--125
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

Journal of Computational Chemistry
Volume 2, Number 2, Summer, 1981

                 D. Bonchev and   
             O. V. Mekenyan and   
                N. Trinajsti\'c   Isomer discrimination by topological
                                  information approach . . . . . . . . . . 127--148
                  G. Favini and   
               M. Simonetta and   
                  R. Todeschini   Geometry and energy of
                                  tetra-tert-butylethylene . . . . . . . . 149--156
             Gilles Klopman and   
                 Linda D. Iroff   Calculation of partition coefficients by
                                  the charge density method  . . . . . . . 157--160
                   Julia C. Tai   The conformation of alkyl sulfoxides . . 161--167
                    Rolf Seeger   Parallel processing on minicomputers: a
                                  powerful tool for quantum chemistry  . . 168--176
               George Brink and   
                 Leslie Glasser   Studies in hydrogen bonding: Association
                                  in ammonia using an empirical potential  177--181
            Charles W. Bock and   
           Mendel Trachtman and   
                  Philip George   A comparison of selected force constants
                                  derived from ab initio SCF calculations
                                  on $\beta$-hydroxyacrolein. Acrolein,
                                  performic acid, and formic acid  . . . . 182--187
              Janet E. Del Bene   Molecular orbital theory of the hydrogen
                                  bond. 24. Ground-state water--uracil
                                  complexes  . . . . . . . . . . . . . . . 188--199
              Janet E. Del Bene   Molecular orbital theory of the hydrogen
                                  bond. 25. Water--uracil complexes in
                                  excited $n \rightarrow \pi$ states . . . 200--206
            Juan G. Andrade and   
    Jayaraman Chandrasekhar and   
 Paul von Ragué Schleyer   Bicyclo[1.1.0]butadiene (trialene): an
                                  experimentally viable molecule?  . . . . 207--211
        G. Theodorakopoulos and   
          Á. Kucsman and   
                I. Kapovits and   
G. Náray-Szabó and   
                I. G. Csizmadia   Minimal basis study of inner-shell
                                  ionization potentials for molecules
                                  containing sulfur:
                                  S,S-Diphenyl-N--p-Tolylsulfonyl-Sulfilimine  212--217
           William L. Jorgensen   Book Review: \booktitleComputational
                                  methods in Chemistry, J. Bargon, Ed.,
                                  Plenum, New York, 1980, 335 pp.  . . . . 218--218
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

Journal of Computational Chemistry
Volume 2, Number 3, Autumn, 1981

                  A. Batana and   
          R. C. Rocha Filho and   
                L. A. Avaca and   
          E. R. González   Determination of electrical double-layer
                                  parameters for the adsorption of neutral
                                  molecules at the electrode--solution
                                  interface  . . . . . . . . . . . . . . . 221--224
             N. Colin Baird and   
             Kathleen F. Taylor   Ab initio MO calculations for the
                                  oxides, oxyacids, and oxyanions of S(IV)
                                  and S(VI)  . . . . . . . . . . . . . . . 225--230
                 John F. Tinker   A computerized structure--activity
                                  correlation program for relating
                                  bacterial mutagenesis activity to
                                  chemical structure . . . . . . . . . . . 231--243
                Jacques Breulet   Ab initio calculation of spin--orbit
                                  interaction in polyatomic molecules
                                  using Gaussian-type wavefunctions  . . . 244--250
              Janet E. Del Bene   Ab initio study of 4-monosubstituted
                                  pyrimidines in ground and excited $n
                                  \rightarrow \pi^*$ states  . . . . . . . 251--260
                  Timothy Clark   Three electron bonds. I. The H$_2$SSH
                                  radical cation . . . . . . . . . . . . . 261--265
        Clifford E. Dykstra and   
          Richard A. Chiles and   
             Michael D. Garrett   Recent computational developments with
                                  the self-consistent electron pairs
                                  method and application to the stability
                                  of glycine conformers  . . . . . . . . . 266--272
                Li Tse-Tsai and   
              Shi Zheng-Wen and   
             Zhou Guo-Qiang and   
                  Chou Kuo-Chen   A semianalytic method for computing the
                                  concentration distribution in
                                  enzyme--substrate fast reaction systems  273--277
           Hiroshi Tatewaki and   
              Yoshiko Sakai and   
                Sigeru Huzinaga   A systematic preparation of new
                                  contracted Gaussian-type orbital sets.
                                  VII. MINI-3, MINI-4, MIDI-3, and MIDI-4
                                  sets for transition metal atoms  . . . . 278--286
             Paul K. Weiner and   
               Peter A. Kollman   AMBER: Assisted model building with
                                  energy refinement. A general program for
                                  modeling molecules and their
                                  interactions . . . . . . . . . . . . . . 287--303
                  S. R. Cox and   
                 D. E. Williams   Representation of the molecular
                                  electrostatic potential by a net atomic
                                  charge model . . . . . . . . . . . . . . 304--323
             Donald B. Boyd and   
             Kenny B. Lipkowitz   Force field and self-consistent field
                                  calculations on a trans coplanar
                                  disulfide: Bis(2-pyrimidyl)disulfide . . 324--333
              Philip George and   
           Mendel Trachtman and   
                Charles W. Bock   A reassessment of some restricted
                                  Hartree--Fock limit molecular energies
                                  and an investigation of the
                                  applicability of Ermler and Kern's
                                  procedure for their estimation . . . . . 334--346
               R. Pasternak and   
                  G. Wagni\`ere   Semiempirical spin--orbit coupling
                                  calculations. I. Theory and method.
                                  Benzophenone as a test case  . . . . . . 347--355
    Jayaraman Chandrasekhar and   
Paul von Ragué Schleyer and   
        Karsten Krogh-Jespersen   Carbodications. I. The structures and
                                  energies of C$_4$H isomers . . . . . . . 356--360
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

Journal of Computational Chemistry
Volume 2, Number 4, Winter, 1981

                A. M. Sapse and   
                     A. Santoro   An ab initio study of the guanidinium
                                  fragments in tetrodotoxin and saxitoxin  363--367
            Daniel L. Akins and   
            Arthur David Snider   Model for diffusion-limited
                                  electrochemiluminescence . . . . . . . . 368--375
            W. J. Schneider and   
                    J. J. Ladik   On efficient integration techniques for
                                  oscillatory integrals in periodic system
                                  calculations . . . . . . . . . . . . . . 376--383
                    A. Y. Meyer   Molecular mechanics of organic halides.
                                  V. Conformational equilibria in solution 384--391
  K. P. Krishnan Namboodiri and   
             S. Viswanathan and   
                 R. Ganesan and   
             V. C. Jyothi Bhasu   The electronic structure, spectra, and
                                  reactivity of nitrophenols . . . . . . . 392--401
                   F. Zaera and   
                   Isak Rusinek   Monte Carlo simulation for inhomogeneous
                                  chemical kinetics: Application to the
                                  Belousov--Zhabotinskii reaction  . . . . 402--409
        Lother Schäfer and   
             C. Van Alsenoy and   
            J. N. Scarsdale and   
           V. J. Klimkowski and   
                   J. D. Ewbank   Ab initio studies of structural features
                                  not easily amenable to experiment. 18.
                                  Conformational analysis and molecular
                                  structure of glycine methyl ester  . . . 410--413
              Carl W. David and   
            Elaine Eisler David   Li$^+$F$^-$ in aqueous solution  . . . . 414--415
              Janet E. Del Bene   Molecular orbital theory of the hydrogen
                                  bond. 26. The hydration of uracil  . . . 416--421
              Janet E. Del Bene   Molecular orbital theory of the hydrogen
                                  bond. 27. Substituent effects in water:
                                  4-R-pyrimidine complexes . . . . . . . . 422--432
                L. P. Davis and   
               R. M. Guidry and   
             J. R. Williams and   
             M. J. S. Dewar and   
                    H. S. Rzepa   MNDO calculations for compounds
                                  containing aluminum and boron  . . . . . 433--445
                         V. Mom   On the construction of self-avoiding
                                  chains . . . . . . . . . . . . . . . . . 446--459
             Michel Cotrait and   
                    Marius Ptak   Conformational energy calculation on the
                                  neurotensin $c$-terminal pentapeptide
                                  Arg--Pro--Tyr--Ile--Leu OH . . . . . . . 460--469
              Gary Kemister and   
                 Addy Pross and   
                  Leo Radom and   
                 Robert W. Taft   A theoretical approach to substituent
                                  effects. A comparison of the
                                  isoelectronic BH, CH$_3$, and NH groups
                                  and their interaction with substituents
                                  in disubstituted benzenes  . . . . . . . 470--477
                   G. L. Silver   Space modification: an alternative
                                  approach to chemistry problems involving
                                  geometry . . . . . . . . . . . . . . . . 478--482
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi


Journal of Computational Chemistry
Volume 3, Number 1, Spring, 1982

                 Tae-Kyu Ha and   
                    Urs P. Wild   An ab initio CI calculation of the
                                  triplet--triplet absorption spectrum of
                                  naphthalene  . . . . . . . . . . . . . . 1--5
              Yoshiko Sakai and   
           Hiroshi Tatewaki and   
                Sigeru Huzinaga   A systematic preparation of new
                                  contracted Gaussian-type orbital sets.
                                  VIII. MINI-1 and MIDI-1 sets for Ga
                                  through Cd . . . . . . . . . . . . . . . 6--13
                C. Kozmutza and   
                   E. Kapuy and   
                 M. A. Robb and   
                  R. Daudel and   
                I. G. Csizmadia   Theory of lone pairs. IV. Molecular ion
                                  hole states of ten-electron hydrides.
                                  Molecular ionization potentials and
                                  proton affinities by direct SCF
                                  calculations . . . . . . . . . . . . . . 14--22
                   Lars Carlsen   On the OCS$_2$ singlet potential energy
                                  surface  . . . . . . . . . . . . . . . . 23--27
                   B. Mohar and   
                N. Trinajsti\'c   On computation of the topological
                                  resonance energy . . . . . . . . . . . . 28--36
          George S. Handler and   
                   Carl Trindle   The imposition of linear constraints
                                  upon eigenvalue problems . . . . . . . . 37--39
             Ulrich Burkert and   
             Norman L. Allinger   Pitfalls in the use of the torsion angle
                                  driving method for the calculation of
                                  conformational interconversions  . . . . 40--46
               George Brink and   
                 Leslie Glasser   Studies in hydrogen bonding: Association
                                  within mixed dimers of water, methanol,
                                  ammonia, and methylamine using the
                                  empirical potential EPEN . . . . . . . . 47--52
             C. Van Alsenoy and   
            J. N. Scarsdale and   
            Lothar Schäfer   Ab initio studies of structural features
                                  not easily amenable to experiment. 17.
                                  The molecular structures of some
                                  strained cyclic hydrocarbons and
                                  estimates of their strain energies . . . 53--61
    Theresa Julia Zielinski and   
        Michael R. Peterson and   
          Imre G. Csizmadia and   
                    Robert Rein   An ab initio study on the conformations
                                  of protonated, neutral, and deprotonated
                                  amidine  . . . . . . . . . . . . . . . . 62--68
             K. Balasubramanian   An algorithm for the generation of
                                  nuclear spin species and nuclear spin
                                  statistical weights  . . . . . . . . . . 69--74
             K. Balasubramanian   Computer generation of nuclear spin
                                  species and nuclear spin statistical
                                  weights  . . . . . . . . . . . . . . . . 75--88
                 David Hall and   
            Paul John Lyons and   
              Nicola Pavitt and   
                John A. Trezise   The conformation of malformin A  . . . . 89--94
                 D. Bonchev and   
                D. Kamenski and   
                   O. N. Temkin   Graph theoretical classification and
                                  coding of chemical reactions with a
                                  linear mechanism . . . . . . . . . . . . 95--111
                  Timothy Clark   Three-Electron bonds. II. SS and SCL
                                  three-electron bonds . . . . . . . . . . 112--116
                  S. A. Burdick   A quantum mechanical test of Diophantine
                                  methods  . . . . . . . . . . . . . . . . 117--124
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

Journal of Computational Chemistry
Volume 3, Number 2, Summer, 1982

                   G. A. Gallup   Iterative calculation of eigenvalues and
                                  eigenvectors of large, real matrix
                                  systems with overlap . . . . . . . . . . 127--129
         Donald D. Shillady and   
                David B. Talley   Spherically symmetric axial Gaussian
                                  lobe $3 d$ and $4 f$ orbitals  . . . . . 130--134
               F. P. Collis and   
                  J. A. Schwarz   Selectivity effects and
                                  hydrocarbon-chain growth during
                                  Fischer--Tropsch synthesis . . . . . . . 135--139
       Michael C. Böhm and   
                   Rolf Gleiter   Koopmans' defects in metal group VIII
                                  carbonyls --- a many-body approach . . . 140--153
                  Dieter Cremer   Thermochemical data from ab initio
                                  calculations. I. Estimation of SCF
                                  energies for augmented basis sets and
                                  Hartree--Fock limit energies . . . . . . 154--164
                  Dieter Cremer   Thermochemical data from ab initio
                                  calculations. II. Total correlation
                                  energies, Schrödinger energies, and
                                  theoretical heats of formation . . . . . 165--177
                  G. Favini and   
               M. Simonetta and   
            M. Sottocornola and   
                  R. Todeschini   Geometry and energy of overcrowded
                                  ethylenes. II. Bornanylidene,
                                  fenchylidene, and bifluorenylidene
                                  derivatives  . . . . . . . . . . . . . . 178--184
              Ernst C. Hass and   
              Paul G. Mezey and   
              Suzanne R. Abrams   Theoretical studies on ``acetylenic
                                  zipper'' reaction intermediates  . . . . 185--190
                Klaus B. Wenzel   Configuration interaction (CI):
                                  Approximate inclusion of fourfold and
                                  threefold excitations, an application of
                                  knowledge engineering  . . . . . . . . . 191--207
           J. Milton Harris and   
           Steven G. Shafer and   
                   S. D. Worley   MINDO /3 Calculation of carbocation
                                  heats of formation . . . . . . . . . . . 208--213
           H. Bernhard Schlegel   Optimization of equilibrium geometries
                                  and transition structures  . . . . . . . 214--218
               George Brink and   
                 Leslie Glasser   Studies in hydrogen bonding: Association
                                  within small clusters of water,
                                  methanol, and ammonia molecules using
                                  Jorgensen's intermolecular pair
                                  potentials . . . . . . . . . . . . . . . 219--226
           J. J. P. Stewart and   
   P. Császár and   
                       P. Pulay   Fast semiempirical calculations  . . . . 227--228
          Samuel P. McManus and   
           Maurice R. Smith and   
               Steven G. Shafer   Evaluation of MINDO /3 calculated
                                  structures. III. Saturated acyclic
                                  compounds with chlorine, nitrogen,
                                  oxygen, or sulfur  . . . . . . . . . . . 229--233
         Robert F. Hout Jr. and   
            Beverly A. Levi and   
                Warren J. Hehre   Effect of electron correlation on
                                  theoretical vibrational frequencies  . . 234--250
            Gernot Frenking and   
                 Helmut Schwarz   The calculated structures of the
                                  C$_4$H$_8$NO$^+$ cations resulting from
                                  the unimolecular gas-phase dissociation
                                  (CH$_3$)$_2$NCOCH$_2$X$^{\cdot+}$
                                  $\rightarrow$ C$_4$H$_8$NO$^+$ $+$
                                  X$\cdot$(X\doublebondCL, NO$_2$) . . . . 251--259
             Mark A. Benzel and   
            Clifford E. Dykstra   An open-ended self-consistent field
                                  method. A simulation of a molecular
                                  orbital technique for small memory
                                  computers  . . . . . . . . . . . . . . . 260--264
                D. E. Parry and   
                M. A. Whitehead   Empirical penetration functions and
                                  two-center electron repulsion integrals
                                  for semiempirical calculations of
                                  electronic structure . . . . . . . . . . 265--268
            J. N. Scarsdale and   
              H. L. Sellers and   
        Lothar Schäfer and   
             Norman L. Allinger   Ab initio studies of structural features
                                  not easily amenable to experiment. 22.
                                  Structural aspects of a long-chain
                                  hydrocarbon ($n$-nonane) and a study of
                                  the transferability of electronic
                                  effects through C\bondC single bonds . . 269--272
                  John F. Garst   Book Review: \booktitlePersonal
                                  computers in chemistry, Peter Lykos,
                                  ed., Wiley, New York, 1981, 262 pp.  . . 273--273
                Carl O. Trindle   Book Review: \booktitleAn introduction
                                  to PASCAL for scientists, James W.
                                  Cooper (Wiley-Interscience, New York,
                                  1981)  . . . . . . . . . . . . . . . . . 273--273
                      Anonymous   Announcement . . . . . . . . . . . . . . 274--274
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

Journal of Computational Chemistry
Volume 3, Number 3, Autumn, 1982

             Peter Scharfenberg   An improved method for the evaluation of
                                  transition states  . . . . . . . . . . . 277--282
              Philip George and   
            Charles W. Bock and   
               Mendel Trachtman   An ab initio study of the geometry,
                                  energy, and selected force constants for
                                  the three planar conformers of carbonic
                                  acid, and the bicarbonate ion; and of
                                  the energy for the reaction H$_2$O +
                                  CO$_2$ $\rightarrow$ H$_2$CO$_3$ . . . . 283--296
               B. F. Putnam and   
                L. L. Van Zandt   Calculation of macromolecular force
                                  constants  . . . . . . . . . . . . . . . 297--304
               B. F. Putnam and   
                L. L. Van Zandt   Planar and nonplanar vibrations of
                                  cytosine . . . . . . . . . . . . . . . . 305--316
Friedrich W. Biegler-könig and   
        Richard F. W. Bader and   
                  Ting-Hua Tang   Calculation of the average properties of
                                  atoms in molecules. II . . . . . . . . . 317--328
                  Serafin Fraga   A semiempirical formulation for the
                                  study of molecular interactions  . . . . 329--334
            William L. Hase and   
            Daniel G. Buckowski   Dynamics of ethyl radical decomposition.
                                  II. Applicability of classical mechanics
                                  to large-molecule unimolecular reaction
                                  dynamics . . . . . . . . . . . . . . . . 335--343
             James E. Boggs and   
                 Frank Pang and   
             Péter Pulay   Structures of some fluorinated benzenes
                                  determined by ab initio computation  . . 344--353
             M. Spiekermann and   
                D. Bougeard and   
                    B. Schrader   Coupled calculations of vibrational
                                  frequencies and intensities. III. IR and
                                  Raman spectra of ethylene oxide and
                                  ethylene sulfide . . . . . . . . . . . . 354--362
 Günther W. Spitznagel and   
              Timothy Clark and   
    Jayaraman Chandrasekhar and   
 Paul von Ragué Schleyer   Stabilization of methyl anions by
                                  first-row substituents. The superiority
                                  of diffuse function-augmented basis sets
                                  for anion calculations . . . . . . . . . 363--371
                  M. Krauss and   
              W. J. Stevens and   
                 P. S. Julienne   Spin--orbit and dispersion energy
                                  effects in XeF . . . . . . . . . . . . . 372--380
                 David Hall and   
              Nicola Pavitt and   
                 Murray K. Wood   The conformation of pithomycolide  . . . 381--384
             J. Almlöf and   
              K. Faegri Jr. and   
                     K. Korsell   Principles for a direct SCF approach to
                                  LICAO--MO ab initio calculations . . . . 385--399
                   Eiji \=Osawa   Mechanisms of conformational chirality
                                  inversion in bicyclo[4.2.1]nonan-9-one
                                  and bicyclo[4.2.2]decane as studied in
                                  two-parametric torsional energy surfaces 400--406
         Raymond J. Abraham and   
              Lee Griffiths and   
                  Philip Loftus   Approaches to charge calculations in
                                  molecular mechanics  . . . . . . . . . . 407--416
           Philip M. Warner and   
                Stephen Peacock   Strain energies of some bridgehead
                                  olefins as calculated with the MM 2
                                  force field  . . . . . . . . . . . . . . 417--420
                 Milan Randi\'c   On evaluation of the characteristic
                                  polynomial for large molecules . . . . . 421--435
               Donald R. Kelsey   Orbital topology. III. Orbital mapping
                                  of unsymmetrical molecules. A survey of
                                  the thermal ring opening of
                                  isoelectronically substituted
                                  cyclobutenes and benzocyclobutenes . . . 436--444
                 W. S. Verwoerd   MNDO calculations of silicon-containing
                                  molecules  . . . . . . . . . . . . . . . 445--450
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

Journal of Computational Chemistry
Volume 3, Number 4, Winter, 1982

                    M. Seel and   
                  G. Del Re and   
                       J. Ladik   Quasi-one-dimensional systems and
                                  localized defects: Some results of the
                                  Green's matrix formalism . . . . . . . . 451--467
              John A. Pople and   
          Michael J. Frisch and   
      Krishnan Raghavachari and   
            Paul V. R. Schleyer   The structure and stability of the
                                  acetylene dication . . . . . . . . . . . 468--470
              Gordon M. Crippen   Conformational analysis by energy
                                  embedding  . . . . . . . . . . . . . . . 471--476
    Theresa Julia Zielinski and   
     Raymond Alcide Poirier and   
       Michael Roy Peterson and   
              Imre G. Csizmadia   Conformational study of protonated,
                                  neutral, and deprotonated formamide  . . 477--485
                 P. Bischof and   
                   G. Friedrich   Thermodynamical properties and
                                  structural data of radicals calculated
                                  by MNDO--UHF . . . . . . . . . . . . . . 486--494
       Chistopher Glidewell and   
                  Colin Thomson   The structure and acid--base properties
                                  of methyl and silyl amines and
                                  phosphines: an ab-initio SCF study . . . 495--506
                R. Lochmann and   
                 Th. Weller and   
                   D. Deininger   An improved description of lone pairs by
                                  a modified PCILO method  . . . . . . . . 507--511
            Charles W. Bock and   
           Mendel Trachtman and   
                  Philip George   An ab initio study of the relationship
                                  between the O H bond length and the
                                  harmonic and anharmonic stretching force
                                  constants for planar molecules
                                  containing C OH, N OH, and O OH groups   512--524
          Robert H. Kincaid and   
             Harold A. Scheraga   Acceleration of convergence in Monte
                                  Carlo simulations of aqueous solutions
                                  using the Metropolis algorithm.
                                  Hydrophobic hydration of methane . . . . 525--547
        Dennis J. Bellville and   
             Ronald Chelsky and   
                Nathan L. Bauld   A nonelectrocyclic path from the
                                  cyclobutene cation radical to the
                                  1,3-butadiene cation radical . . . . . . 548--551
                T. J. Tseng and   
                M. A. Whitehead   Localized molecular orbital energies
                                  within the CNDO /BW formulation  . . . . 552--555
                       P. Pulay   Improved SCF convergence acceleration    556--560
              Ross H. Nobes and   
         William R. Rodwell and   
                      Leo Radom   The 6-31 G$^{++}$ basis set: an
                                  economical basis set for correlated
                                  wavefunctions  . . . . . . . . . . . . . 561--564
                Ikchoon Lee and   
             Young Gu Cheun and   
                    Kiyull Yang   Ab-initio studies on $\pi$-nonbonded and
                                  through-bonds interactions in
                                  $n$-alkanes, $n$-alkyl radicals, and
                                  polymethylene diradicals . . . . . . . . 565--570
        Karsten Krogh-Jespersen   Electronic states and barriers to
                                  internal rotation in silaallenes . . . . 571--579
         János Bendl and   
              Ernö Pretscn   Conformation analysis of small molecules
                                  with PCILO methods . . . . . . . . . . . 580--587
                 David Hall and   
                K. Barry Sexton   A molecular packing analysis of some
                                  ferrous porphyrin complexes  . . . . . . 588--592
        Gianfranco La Manna and   
                 Eduardo Venuti   Computational study on the interaction
                                  of water with 2- and 3-hydroxypyridine
                                  and the corresponding pyridones  . . . . 593--602
                 David H. Wertz   Book Review: \booktitleDistance geometry
                                  and conformational calculations, G. M.
                                  Crippen. Research Studies Press,
                                  Chichester, New York, 1981, 58 pp. . . . 603--603
                  John F. Garst   Book Review: \booktitleComputational
                                  chemistry, An introduction to numerical
                                  analysis, A. C. Norris, Wiley, New York,
                                  1981, 454 pp. Price: \$46.95}  . . . . . 604--604
               Sanibel Symposia   Announcements  . . . . . . . . . . . . . 605--605
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi


Journal of Computational Chemistry
Volume 4, Number 1, Spring, 1983

              Colin Thomson and   
          Christopher Glidewell   An ab initio study of the relative
                                  stabilities of the isomers of
                                  CH$_2$N$_2$ and SiH$_2$N$_2$ . . . . . . 1--8
      Christopher Glidewell and   
                  Colin Thomson   Koopmans' theorem ionization potentials
                                  of methyl and silyl halides,
                                  chalcogenides, amines, and phosphines:
                                  an ab initio SCF study . . . . . . . . . 9--14
              M. Eisenstein and   
                F. L. Hirshfeld   Substituent effects on the charge
                                  density in the formyl group  . . . . . . 15--22
                 J. V. Knop and   
               K. Szymanski and   
         \vZ. Jeri\vcevi\'c and   
                N. Trinajsti\'c   Computer enumeration and generation of
                                  benzenoid hydrocarbons and
                                  identification of bay regions  . . . . . 23--32
   J. Fernández Rico and   
    J. M. Garcia De La Vega and   
J. I. Fernández Alonso and   
                    P. Fantucci   Restricted Hartree--Fock approximation.
                                  I. Techniques for the energy
                                  minimization . . . . . . . . . . . . . . 33--40
   J. Fernández Rico and   
                M. Paniagua and   
J. I. Fernández Alonso and   
                    P. Fantucci   Restricted Hartree--Fock approximation.
                                  II. Computational aspects of the direct
                                  minimization procedure . . . . . . . . . 41--47
                G. D. Zeiss and   
                M. A. Whitehead   Comparison of RHF, NDDO, and MOM
                                  molecular one-electron expectation
                                  values calculated using weighted and
                                  unweighted STO--NG($\omega$) basis
                                  functions  . . . . . . . . . . . . . . . 48--52
             B. A. Hess Jr. and   
               L. J. Schaad and   
                 C. S. Ewig and   
             P. \vCársky   Ab initio studies on calicene  . . . . . 53--57
            M. R. Titchener and   
                 R. M. Stimpfle   Digital emulation of analog computer
                                  techniques for the solution of kinetic
                                  systems  . . . . . . . . . . . . . . . . 58--67
                  L. Herzig and   
                A. M. Sapse and   
                      G. Snyder   Ab initio studies of a proposed
                                  mechanism for $N$-nitrosamine formation  68--72
                 Milan Randi\'c   Symmetry properties of chemical graphs.
                                  V. Internal rotation in
                                  XY$\cdot_3$XY$\cdot_2$XY$_3$ . . . . . . 73--83
        Michael J. S. Dewar and   
               Michael L. McKee   Ground states of molecules. 56. MNDO
                                  calculations for molecules containing
                                  sulfur . . . . . . . . . . . . . . . . . 84--103
           Alfredo E. Bruno and   
            Ronald P. Steer and   
                  Paul G. Mezey   The thioketone--enethiol tautomerism of
                                  aliphatic thiocarbonyls: an ab initio
                                  study  . . . . . . . . . . . . . . . . . 104--109
                 Malcom Bersohn   A fast algorithm for calculation of the
                                  distance matrix of a molecule  . . . . . 110--113
     Peter B. D. De La Mare and   
                 David Hall and   
                  Nicola Pavitt   A study by molecular mechanics of the
                                  geometric isomers of benzene
                                  hexachloride, benzene tetrachloride, and
                                  naphthalene tetrachloride  . . . . . . . 114--122
                Kenny Lipkowitz   Book Review: \booktitleProgress in
                                  theoretical organic chemistry, volume 3,
                                  L. Radom et al. Elsevier, New York,
                                  1982. Price: \$103}  . . . . . . . . . . 123--123
                  R. Bruce King   Announcement . . . . . . . . . . . . . . 124--124
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

Journal of Computational Chemistry
Volume 4, Number 2, Summer, 1983

                  M. Krauss and   
                  W. J. Stevens   Electronic structure of UH, UF, and
                                  their ions . . . . . . . . . . . . . . . 127--135
             Hanno Essén   On the general transformation from
                                  molecular geometric parameters to
                                  Cartesian coordinates  . . . . . . . . . 136--141
                 Per N. Skancke   Divinylketone: Conformational
                                  preferences. Molecular geometry and
                                  vibrational force field in the ground
                                  state  . . . . . . . . . . . . . . . . . 142--149
                G. D. Zeiss and   
                M. A. Whitehead   Standard deviation in reduced errors
                                  (SDRE): a criterion to assess the
                                  relative overall quality of approximate
                                  wavefunctions  . . . . . . . . . . . . . 150--153
                     J. Rys and   
                  M. Dupuis and   
                     H. F. King   Computation of electron repulsion
                                  integrals using the Rys quadrature
                                  method . . . . . . . . . . . . . . . . . 154--157
        Michael J. S. Dewar and   
                 Henry S. Rzepa   Ground states of molecules. 53. MNDO
                                  calculations for molecules containing
                                  chlorine . . . . . . . . . . . . . . . . 158--169
            David M. Bishop and   
                  Alain Cartier   Dipole polarizability derivatives
                                  calculated by the Kirkwood method  . . . 170--174
            A. S. N. Murthy and   
              Shoba Ranganathan   The use of CNDO/force and compliance
                                  constant methods in evaluating quadratic
                                  potential functions of carbonyl and
                                  formyl fluorides . . . . . . . . . . . . 175--180
         Ann Strömberg and   
                 Odd Gropen and   
                   Ulf Wahlgren   Gaussian basis sets for the fourth-row
                                  main group elements, In--Xe  . . . . . . 181--186
          Bernard R. Brooks and   
       Robert E. Bruccoleri and   
           Barry D. Olafson and   
            David J. States and   
             S. Swaminathan and   
                 Martin Karplus   CHARMM: a program for macromolecular
                                  energy, minimization, and dynamics
                                  calculations . . . . . . . . . . . . . . 187--217
             Hafez Kobeissi and   
             Mounzer Dagher and   
              Mahmoud Korek and   
                  Ahmad Chaalan   A new treatment of the
                                  vibration--Rotation eigenvalue problem
                                  for a diatomic molecule  . . . . . . . . 218--225
              Janet E. Del Bene   Molecular orbital theory of the hydrogen
                                  bond. XXX. Water-cytosine complexes  . . 226--233
           Toshikazu Takada and   
              Michel Dupuis and   
                  Harry F. King   Molecular symmetry. IV. The coupled
                                  perturbed Hartree--Fock method . . . . . 234--240
          William J. Pietro and   
                Warren J. Hehre   Molecular orbital theory of the
                                  properties of inorganic and
                                  organometallic compounds. 3. STO-3G
                                  basis sets for first- and second-row
                                  transition metals  . . . . . . . . . . . 241--251
            Hanspeter Huber and   
              Zdzis\law Latajka   Proton and lithium cation affinities
                                  calculated with floating orbital
                                  geometry optimization (FOGO) . . . . . . 252--259
                P. Palmieri and   
                   G. Poggi and   
                   J. Vrbancich   Electronic optical activity of
                                  (-)-$\alpha$-phellandrene  . . . . . . . 260--266
           Michael I. Davis and   
         M. Lawrence Ellzey Jr.   A technique for determining the symmetry
                                  properties of molecular graphs . . . . . 267--275
         Robert F. Hout Jr. and   
          William J. Pietro and   
                Warren J. Hehre   Orbital photography  . . . . . . . . . . 276--282
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

Journal of Computational Chemistry
Volume 4, Number 3, Autumn, 1983

            B. Thimme Gowda and   
               Sidney W. Benson   Energetics and structure of the hydrated
                                  gaseous halide anions  . . . . . . . . . 283--293
              Timothy Clark and   
    Jayaraman Chandrasekhar and   
 Günther W. Spitznagel and   
 Paul von Ragué Schleyer   Efficient diffuse function-augmented
                                  basis sets for anion calculations. III.
                                  The 3-21+G basis set for first-row
                                  elements, Li--F  . . . . . . . . . . . . 294--301
             K. Balasubramanian   Computer generation of the symmetry
                                  elements of nonrigid molecules . . . . . 302--307
          Katarina Byström   Molecular mechanics studies of
                                  enthalpies of formation and strain
                                  energies of azoxyalkanes . . . . . . . . 308--312
            Peter H. Berens and   
                 Kent R. Wilson   Molecular mechanics with an array
                                  processor  . . . . . . . . . . . . . . . 313--332
           Andrezej Sawaryn and   
                 Bernd Leps and   
                 Hans Bradaczek   Energetics of the neighbor exclusion
                                  model of intercalation . . . . . . . . . 333--336
            Philip Phillips and   
             Ernest R. Davidson   Theory of the radiative lifetime of the
                                  $^3$B$_1$ state of SO$_2$  . . . . . . . 337--344
        Theresa Julia Zielinski   Uracil--4-Hydroxyuracil tautomerism
                                  revisited  . . . . . . . . . . . . . . . 345--349
                 M. Klobukowski   Nonrelativistic and quasirelativistic
                                  model potential calculations on AgH and
                                  Ag$_2$ . . . . . . . . . . . . . . . . . 350--361
                R. Sanjeevi and   
               R. Nagarajan and   
                     V. Sri Ram   Multicollinearity and some applications
                                  in biological chemistry  . . . . . . . . 362--365
          Kenneth J. Miller and   
             Paul Kowalczyk and   
         Wolfgang Segmuller and   
                  George Walker   Interactions of molecules with nucleic
                                  acids. VII. Evaluation and presentation
                                  of steric contours and molecules in
                                  bonding sites  . . . . . . . . . . . . . 366--378
               Charles Bock and   
           Mendel Trachtman and   
           Ann Schmiedekamp and   
              Philip George and   
                    Tin S. Chin   Intramolecular interaction effects and
                                  the structure of N$_2$OS and N$_2$O$_2$:
                                  an ab initio study . . . . . . . . . . . 379--389
                    Nohad Gresh   A theoretical study of the interaction
                                  of monomethylammonium with
                                  double-stranded oligonucleotides . . . . 390--398
         Norman L. Allinger and   
            Heather L. Flanagan   Isotope effects in molecular mechanics
                                  (MM 2). Calculations deuterium compounds 399--403
                  Timothy Clark   Three-electron bonds. III. Phosphorus
                                  and chlorine $\sigma$* radical cations   404--409
                   Karl Jug and   
                   Gerhard Hahn   Properties of excited states of aromatic
                                  rings containing nitrogen  . . . . . . . 410--418
    Theresa Julia Zielinski and   
     Raymond Alcide Poirier and   
       Michael Roy Peterson and   
              Imre G. Csizmadia   A water-mediated tautomerism mechanism
                                  in formamide and amidine. An ab initio
                                  study  . . . . . . . . . . . . . . . . . 419--427
    Frank A. A. M. De Leeuw and   
                Cornelis Altona   Computer-assisted pseudorotation
                                  analysis of five-membered rings by means
                                  of proton spin--spin coupling constants:
                                  Program PSEUROT  . . . . . . . . . . . . 428--437
    Frank A. A. M. De Leeuw and   
       Aart A. Van Beuzekom and   
                Cornelis Altona   Through-Space effects on vicinal proton
                                  spin--spin coupling constants mediated
                                  via hetero atoms: Nonequivalence of cis
                                  couplings in five-membered rings . . . . 438--448
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi

Journal of Computational Chemistry
Volume 4, Number 4, Winter, 1983

                Tetsuro Oie and   
              Gilda H. Loew and   
            Stanley K. Burt and   
             Robert D. Macelroy   Ab initio study of catalyzed and
                                  uncatalyzed amide bond formation as a
                                  model for peptide bond formation:
                                  Ammonia-Glycine reactions  . . . . . . . 449--460
        C. M. Venkatachalam and   
                     D. W. Urry   Theoretical conformational analysis of
                                  the Gramicidin a transmembrane channel.
                                  I. Helix sense and energetics of
                                  head-to-head dimerization  . . . . . . . 461--469
           Stephen M. Adams and   
                   Shelton Bank   Calculations on the diphenylmethyl anion 470--481
              Paul G. Mezey and   
                  Ernst-C. Hass   The propagation of basis-set error and
                                  geometry optimization in ab initio
                                  calculations. II. Correlation between
                                  the balance of Gaussian basis sets and
                                  calculated molecular properties  . . . . 482--487
            Chia-Chung Chen and   
                 Marye Anne Fox   Reaction path calculations for the
                                  interaction of the ethylene radical
                                  cation with triplet oxygen . . . . . . . 488--493
           V. J. Klimkowski and   
            J. N. Scarsdale and   
            Lothar Schäfer   Ab initio studies of structural features
                                  not easily amenable to experiment. 25.
                                  Conformational analysis of methyl
                                  propanoate and comparison with the
                                  methyl ester of glycine  . . . . . . . . 494--498
         Robert F. Hout Jr. and   
            Beverly A. Levi and   
                Warren J. Hehre   A method for the calculation of
                                  normal-mode vibrational frequencies
                                  using symmetry coordinates. Application
                                  to the calculation of secondary
                                  deuterium isotope effects on
                                  carbocations . . . . . . . . . . . . . . 499--505
             W. A. Sokalski and   
            P. C. Hariharan and   
               Joyce J. Kaufman   Guidelines for development of basis sets
                                  for the first-order intermolecular
                                  interaction energy calculations  . . . . 506--512
            A. C. Hopkinson and   
             M. A. McKinney and   
                     M. H. Lien   A theoretical study of
                                  $\alpha$-substituted isopropyl and
                                  cyclopropyl anions . . . . . . . . . . . 513--523
              Dale Spangler and   
     Ian Henderson Williams and   
             Gerald M. Maggiora   Determination and characterization of a
                                  transition structure for
                                  water--formaldehyde addition . . . . . . 524--541
        Michael J. S. Dewar and   
                   Eamonn Healy   Ground states of molecules. 64. MNDO
                                  calculations for compounds containing
                                  bromine  . . . . . . . . . . . . . . . . 542--551
             D. J. Mullally and   
               J. W. McIver Jr.   Faster finite-difference calculations of
                                  molecular properties . . . . . . . . . . 552--555
                    R. L. Brown   Counting of resonance structures for
                                  large benzenoid polynuclear hydrocarbons 556--562
               Tse-Chiang Chang   Orbital relaxation in the Rydberg series
                                  of the lithium atom. An excited state
                                  SCF calculation  . . . . . . . . . . . . 563--566
              R. Bonaccorsi and   
              R. Cimiraglia and   
                      J. Tomasi   Ab initio evaluation of absorption and
                                  emission transitions for molecular
                                  solutes, including separate
                                  consideration of orientational and
                                  inductive solvent effects  . . . . . . . 567--577
                   J. Waite and   
             M. G. Papadopoulos   Extended basis CNDO calculations of
                                  linear and nonlinear electric
                                  susceptibilities of some molecular
                                  dianions and carbonions using coupled
                                  Hartree--Fock perturbation theory  . . . 578--584
               Haruo Hosoya and   
                  Noriko Ohkami   Operator technique for obtaining the
                                  recursion formulas of characteristic and
                                  matching polynomials as applied to
                                  polyhex graphs . . . . . . . . . . . . . 585--593
             George P. Ford and   
               John D. Scribner   MNDO calculations of proton and
                                  methyl-and ethyl-cation affinities of
                                  neutral carbon, nitrogen, and oxygen
                                  bases  . . . . . . . . . . . . . . . . . 594--604
                Kenny Lipkowitz   Book Review: \booktitleMolecular
                                  mechanics, by Ulrich Burkert and Norman
                                  L. Allinger, published by the American
                                  Chemical Society, 1982. 339 pages,
                                  \$64.95} . . . . . . . . . . . . . . . . 605--605
                      Anonymous   The 1984 Florida Coast Sanibel
                                  Symposium, Sheraton Palm Coast Resort
                                  Inn, Florida, March 1--15, 1984  . . . . 606--606
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmi


Journal of Computational Chemistry
Volume 5, Number 1, February, 1984

      Christopher Glidewell and   
                  Colin Thomson   Ab initio calculations on the effect of
                                  different basis sets and electron
                                  correlation on the transition state for
                                  the reactions HNC $\rightleftharpoons$
                                  HCN and BCN $\rightleftharpoons$ BNC . . 1--10
             Alfred Karpfen and   
                    Anton Beyer   Ab initio studies on polymers. VI.
                                  Torsional potential in regular
                                  polyethylene chains  . . . . . . . . . . 11--18
             Alfred Karpfen and   
                    Anton Beyer   Ab initio studies on polymers. VII.
                                  Polyoxymethylene . . . . . . . . . . . . 19--23
                 F. S. Kuhl and   
              G. M. Crippen and   
                  D. K. Friesen   A combinatorial algorithm for
                                  calculating ligand binding . . . . . . . 24--34
                 N. Colin Baird   MNDO study of catenated sulfur: the
                                  molecules and ions S$_3$ to S$_8$  . . . 35--43
            Raymond A. Bair and   
          Thomas H. Dunning Jr.   Quantum chemistry with an attached
                                  processor  . . . . . . . . . . . . . . . 44--55
                    S. Ehrenson   Solvent dielectric attenuation of
                                  substituent effects. Dependence on
                                  boundary representation in prolate
                                  spheroidal cavity models . . . . . . . . 56--63
        C. M. Venkatachalam and   
                     D. W. Urry   Theoretical analysis of gramicidin A
                                  transmembrane channel. II. Energetics of
                                  helical librational states of the
                                  channel  . . . . . . . . . . . . . . . . 64--71
               John T. Egan and   
             Robert D. MacElroy   Calculating the electrostatic potential
                                  of molecular models with separate
                                  evaluations by conventional, vector, and
                                  array processors . . . . . . . . . . . . 72--83
                   H. Kondo and   
         H. H. Jaffé and   
                  H. Y. Lee and   
               William J. Welsh   Geometry optimization using symmetry
                                  coordinates  . . . . . . . . . . . . . . 84--88
          Kenneth J. Miller and   
              Paul J. Kowalczyk   Interactions of molecules with nucleic
                                  acids. IX. Evaluation and presentation
                                  of electrostatic contours on a steric
                                  surface with the removal of hidden lines 89--103
      Joaquin Cortés and   
         Heinrich Puschmann and   
                Eliana Valencia   On computationally adjusting the Hill
                                  equation of adsorption . . . . . . . . . 104--112
                      Anonymous   Announcement . . . . . . . . . . . . . . 113--113
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 5, Number 2, April, 1984

                 S. G. Lieb and   
                W. L. Perry and   
                    J. W. Bevan   Theoretical development of a Gaussian
                                  potential function in the description of
                                  the radial portion of isotropic bending
                                  vibrations . . . . . . . . . . . . . . . 115--121
           V. J. Klimkowski and   
              P. Van Nuffel and   
           L. Van Den Enden and   
             C. Van Alsenoy and   
                H. J. Geise and   
            J. N. Scarsdale and   
            Lothar Schäfer   Ab initio studies of structural features
                                  not easily amenable to experiment. 30.
                                  Conformational analysis and molecular
                                  structures of propanal and butanal . . . 122--128
           U. Chandra Singh and   
               Peter A. Kollman   An approach to computing electrostatic
                                  charges for molecules  . . . . . . . . . 129--145
                Jan Andzelm and   
       Mariusz K\lobukowski and   
      El\.zbieta Radzio-Andzelm   Compact contracted Gaussian-type basis
                                  sets for halogen atoms. Basis-set
                                  superposition effects on molecular
                                  properties . . . . . . . . . . . . . . . 146--161
                   Carl Trindle   Microcomputer-aided instruction and
                                  research in group theory . . . . . . . . 162--169
         Clifford E. Felder and   
            Abraham Shanzer and   
                 Shneior Lifson   Initial conformations of macrocyclic
                                  compounds with rotational symmetry
                                  generated from a molecular fragment  . . 170--174
           V. J. Klimkowski and   
        Lothar Schäfer and   
                 Robert K. Bohn   Ab initio studies of structural features
                                  not easily amenable to experiment. 32.
                                  Conformational analysis and molecular
                                  structures of isopropyl and ethyl
                                  formate and comparison with
                                  spectroscopic data . . . . . . . . . . . 175--181
              Janos Szamosi and   
                  Z. A. Schelly   Treatment of multiexponential decay data
                                  by the method of zero determinants . . . 182--185
              Janos Szamosi and   
                Sandor Kristyan   Experimental mathematics. I.
                                  Computational study on the limit cycle
                                  behavior of a two-dimensional chemical
                                  oscillator . . . . . . . . . . . . . . . 186--189
             Choi Chuck Lee and   
              Ernst C. Hass and   
           Craig A. Obafemi and   
                  Paul G. Mezey   A theoretical study on the protonation
                                  of cycloalkanes C$_n$H$_{2n}$ ($n = 3$
                                  to $6$)  . . . . . . . . . . . . . . . . 190--196
              Kenneth B. Wiberg   Group equivalents for converting ab
                                  initio energies to enthalpies of
                                  formation  . . . . . . . . . . . . . . . 197--199
                  James Kao and   
              Jeffrey I. Seeman   Conformational analysis of allylamine.
                                  An ab initio molecular orbital study . . 200--206
                G. D. Zeiss and   
                M. A. Whitehead   Comparison of the RHF, NDDO, and MOM
                                  molecular one-electron expectation
                                  values calculated using minimum basis
                                  sets with Slater, Burns, Clementi, and
                                  BLMO exponents . . . . . . . . . . . . . 207--215
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 5, Number 3, June, 1984

                Ikchoon Lee and   
              Jeoung Ki Cho and   
                     Bon-Su Lee   Determination of reactivity by MO
                                  theory. 27. Molecular orbital study of
                                  the gas-phase decarboxylation of
                                  but-3-enoic acid . . . . . . . . . . . . 217--224
               R. D. Tewari and   
                   P. C. Mishra   A directing effect of $n$--$\pi^*$
                                  transitions on electronic charges  . . . 225--229
          Santiago Olivella and   
                 Felix Urpi and   
                Jaume Vilarrasa   Evaluation of MNDO calculated proton
                                  affinities . . . . . . . . . . . . . . . 230--236
             Richard D. Gilliom   A computational study of the reaction of
                                  methane with methyl radical  . . . . . . 237--240
        D. Theodore Baldwin and   
           Wayne L. Mattice and   
             Richard D. Gandour   Molecular mechanics assessment of the
                                  configurational statistics of
                                  polyoxyethylene  . . . . . . . . . . . . 241--247
                   Camillo Tosi   A quantum mechanical study of the
                                  equilibrium between 1,4- and
                                  1,6-dialkylcyclooctatetraenes  . . . . . 248--251
     Lars-Olof Pietilä and   
                Kjeld Rasmussen   A program for calculation of crystal
                                  conformations of flexible molecules
                                  using convergence acceleration . . . . . 252--260
             S. H. M. Nilar and   
                  Serafin Fraga   Molecular associations: Values of the
                                  expansion parameters for new classes of
                                  atoms  . . . . . . . . . . . . . . . . . 261--262
              R. Cimiraglia and   
                 M. Persico and   
                  J. Tomasi and   
                  O. P. Charkin   Electron correlation and relative
                                  energetic characteristics of complex
                                  hydrides of light elements. I.
                                  Beryllohydrides  . . . . . . . . . . . . 263--271
        W. F. van Gunsteren and   
         H. J. C. Berendsen and   
                 F. Colonna and   
                 D. Perahia and   
           J. P. Hollenberg and   
                    D. Lellouch   On searching neighbors in computer
                                  simulations of macromolecular systems    272--279
         P. \vCársky and   
             B. A. Hess Jr. and   
                   L. J. Schaad   Use of molecular symmetry in
                                  two-electron integral transformation: an
                                  MP 2 program compatible with HONDO 5 . . 280--287
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 5, Number 4, August, 1984

                      Anonymous   Preface  . . . . . . . . . . . . . . . . 290--290
            Mark Froimowitz and   
                   P. Salva and   
                 G. J. Hite and   
               G. Gianutsos and   
                  P. Suzdak and   
                      R. Heyman   Conformational properties of $\alpha$-
                                  and $\beta$-azabicyclane opiates. The
                                  effect of conformation on
                                  pharmacological activity . . . . . . . . 291--298
                    A. Y. Meyer   Remarks on the molecular mechanical
                                  calculations of functionalized
                                  hydrocarbons . . . . . . . . . . . . . . 299--306
            Petko M. Ivanov and   
                   Eiji \=Osawa   Remarks on the analysis of torsional
                                  energy surfaces of cycloheptane and
                                  cyclooctane by molecular mechanics . . . 307--313
            B. van de Graaf and   
                  J. M. A. Baas   The Lagrange multiplier method for
                                  manipulating geometries. Implementation
                                  and applications in molecular mechanics  314--321
          G. Delgado-Barrio and   
              P. Villarreal and   
                  P. Mareca and   
                  J. A. Beswick   Vibrational predissociation of the van
                                  der Waals complex
                                  Ne\dottedbondI$_2$(B$3\Pi$). A
                                  quasiclassical approach  . . . . . . . . 322--325
Leif Nòrskov-Lauritsen and   
             Norman L. Allinger   A molecular mechanics treatment of the
                                  anomeric effect  . . . . . . . . . . . . 326--335
              Remo A. Masut and   
              Joseph N. Kushick   The molecular mechanics of valinomycin.
                                  I. Energy minimization calculations on
                                  the uncomplexed ionophore  . . . . . . . 336--342
             Giorgio Favini and   
               Giorgio Moro and   
         Roberto Todeschini and   
              Massimo Simonetta   Conformational studies of octalene and
                                  its benzo-derivatives  . . . . . . . . . 343--348
    Jean-Marie André and   
      Daniel P. Vercauteren and   
              Joseph G. Fripiat   Electron density and related properties
                                  in stereoregular polymers and
                                  biopolymers  . . . . . . . . . . . . . . 349--352
                    W. L. Perry   A monotone iterative technique for
                                  solution of $p$th order ($p < 0$)
                                  reaction--diffusion problems in
                                  permeable catalysis  . . . . . . . . . . 353--357
        Michael J. S. Dewar and   
            Eamonn F. Healy and   
            James J. P. Stewart   Ground states of molecules. 67. MNDO
                                  Calculations for compounds containing
                                  iodine . . . . . . . . . . . . . . . . . 358--362
             Richard Lavery and   
        Krystyna Zakrzewska and   
                Alberte Pullman   Optimized monopole expansions for the
                                  representation of the electrostatic
                                  properties of the nucleic acids  . . . . 363--373
                  Shigeru Ikuta   Ab initio MO calculations on the
                                  acidities of water and methanol, and
                                  hydrogen bond energies of the conjugate
                                  ions with a water molecule . . . . . . . 374--380
              Janet E. Del Bene   Geometry, basis set, and correlation
                                  energy dependence of computed
                                  protonation energies of imino bases  . . 381--386
             K. Balasubramanian   Computer generation of the
                                  characteristic polynomials of chemical
                                  graphs . . . . . . . . . . . . . . . . . 387--394
            Charles W. Bock and   
              Philip George and   
               Mendel Trachtman   Rotation about the C N bond in
                                  2-aza-1,3-butadiene and the N N bond in
                                  2,3-diaza-1,3 butadiene: a molecular
                                  orbital study  . . . . . . . . . . . . . 395--410
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 5, Number 5, October, 1984

                 Jill E. Gready   The value of the $\pi$-bond order--bond
                                  length relationship in geometry
                                  prediction and chemical bonding
                                  interpretation . . . . . . . . . . . . . 411--426
                  N. Mercau and   
                   R. Aroca and   
             E. A. Robinson and   
                    J. Aron and   
                 J. Bunnell and   
                     T. A. Ford   Molecular vibrational constants of some
                                  simple polyatomic molecules. Methyl,
                                  silyl, and germyl halides  . . . . . . . 427--440
                 David Hall and   
                  Nicola Pavitt   An appraisal of molecular force fields
                                  for the representation of polypeptides   441--450
                    K. Siam and   
           V. J. Klimkowski and   
               J. D. Ewbank and   
        Lothar Schäfer and   
                 C. Van Alsenoy   Ab initio studies of structural features
                                  not easily amenable to experiment. 38.
                                  Structural and conformational
                                  investigations of propanoic,
                                  2-methylpropanoic, and butanoic acid . . 451--456
              M. A. Leugers and   
                 C. J. Seliskar   A rotation--torsion vibronic band
                                  contour program  . . . . . . . . . . . . 457--465
    Theresa Julia Zielinski and   
         Raymond Alcide Poirier   Examination of formamide, formamidic
                                  acid, amidine dimers, and the double
                                  proton transfer transition states
                                  involving these dimers . . . . . . . . . 466--470
             A. K. Rappé   Vectorization of quantum chemical
                                  algorithms: MC--SCF procedures . . . . . 471--479
        Michael J. S. Dewar and   
             Marye Anne Fox and   
            Kay A. Campbell and   
            Chia-Chung Chen and   
         James E. Friedheim and   
           Mary K. Holloway and   
              Shi Choon Kim and   
      Phillip B. Liescheski and   
             Ali M. Pakiari and   
               Tze-Pei Tien and   
                Eve G. Zoebisch   Calculation of energies of excited
                                  states using MNDO  . . . . . . . . . . . 480--485
            A. J. Hopfinger and   
               R. A. Pearlstein   Molecular mechanics force-field
                                  parameterization procedures  . . . . . . 486--499
    Charles W. Bauschlicher Jr.   On the calculation of transition moments
                                  between states described in different
                                  orbital basis  . . . . . . . . . . . . . 500--505
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 5, Number 6, December, 1984

            Mark Froimowitz and   
                  Peter Kollman   A study of the biologically active
                                  conformers for prodine opiates and their
                                  derivatives  . . . . . . . . . . . . . . 507--516
           V. J. Klimkowski and   
                   P. Pulay and   
               J. D. Ewbank and   
               D. C. McKean and   
            Lothar Schäfer   Critical comparison of the ab initio and
                                  spectroscopic methyl-C\bondH bond length
                                  difference in acetyl compounds,
                                  CH$_3$C(\doublebondO)X . . . . . . . . . 517--522
               Mihaly Mezei and   
             David L. Beveridge   Generic solvent sites in a crystal . . . 523--527
              Ahmed A. Hasanein   The ground state potential energy
                                  surface of methyl fluoride dimer . . . . 528--534
         J. M. André and   
          D. P. Vercauteren and   
               V. P. Bodart and   
                  J. G. Fripiat   Ab initio calculations of the electronic
                                  structure of helical polymers  . . . . . 535--547
              Gordon M. Crippen   Conformational analysis by scaled energy
                                  embedding  . . . . . . . . . . . . . . . 548--554
                       Karl Jug   A unified treatment of valence and bond
                                  order from density operators . . . . . . 555--561
         Raymond J. Abraham and   
                   Brian Hudson   Approaches to charge calculations in
                                  molecular mechanics. 2 Resonance effects
                                  in conjugated systems  . . . . . . . . . 562--570
                 Helena Dodziuk   Classical conformational analysis of
                                  strained organic molecules. I. $[l, m,
                                  n]$ Propellanes with $l, m, n$ equal to
                                  $2$, $3$, and $4$  . . . . . . . . . . . 571--575
             Mounzer Dagher and   
                 Hafez Kobeissi   On the diatomic vibration--rotation
                                  eigenvalue equation: Highly accurate
                                  results for high levels  . . . . . . . . 576--580
            C. Raychaudhury and   
                  S. K. Ray and   
                J. J. Ghosh and   
                  A. B. Roy and   
                    S. C. Basak   Discrimination of isomeric structures
                                  using information theoretic topological
                                  indices  . . . . . . . . . . . . . . . . 581--588
                Peter R. Taylor   Analytical MCSCF energy gradients:
                                  Treatment of symmetry and CASSCF
                                  applications to propadienone . . . . . . 589--597
             Jimmy W. Viers and   
              John C. Schug and   
         Michael D. Stovall and   
              Jeffrey I. Seeman   MNDO study of reaction pathways for
                                  S$_N$2 reactions. Menschutkin reaction
                                  potential energy surfaces  . . . . . . . 598--605
                Ikchoon Lee and   
               Eun Sook Han and   
                 Jae Young Choi   A MINDO /3 study of the
                                  hetero-Diels--Alder reaction . . . . . . 606--611
                 Eric Magnusson   Substituent effects in second-row
                                  molecules: Basis set performance in
                                  calculations of normal valency
                                  phosphorus and sulfur compounds  . . . . 612--628
            Ovanes Mekenyan and   
             Danail Bonchev and   
           Alexandru T. Balaban   Unique description of chemical
                                  structures based on hierarchically
                                  ordered extended connectivities (HOC
                                  procedures). V. New topological indices,
                                  ordering of graphs, and recognition of
                                  graph similarity . . . . . . . . . . . . 629--639
               T. T. Nguyen and   
         P. N. Raychowdhury and   
                 D. D. Shillady   Application of an ion-fitted
                                  pseudopotential to HF, H$_2$O, NH$_3$,
                                  BeO, and HCl in a Gaussian lobe basis    640--649
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi


Journal of Computational Chemistry
Volume 6, Number 1, February, 1985

                A. Y. Meyer and   
               F. R. F. Forrest   Towards the convergence of
                                  molecular-mechanical force fields  . . . 1--4
           U. Chandra Singh and   
                  Peter Kollman   Energy component analysis calculations
                                  on neutral atom \ldots base interactions 5--8
                   J. Dreux and   
                  P. Lhoste and   
                  M. Moreau and   
                       J. Royer   Studies of a proposed mechanism for the
                                  reaction between 2H-pyran-2-ones and
                                  organomagnesium compounds  . . . . . . . 9--12
        Lawrence B. Harding and   
               Walter C. Ermler   Polyatomic, anharmonic,
                                  vibrational--rotational analysis.
                                  Application to accurate ab initio
                                  results for formaldehyde . . . . . . . . 13--27
             Gilles Klopman and   
        Krishnan Namboodiri and   
                Melvin Schochet   Simple method of computing the partition
                                  coefficient  . . . . . . . . . . . . . . 28--38
   F. J. Olivares Del Valle and   
                  S. Tolosa and   
    A. Lopez Piñeiro and   
                     A. Requena   Ab initio calculations of intermolecular
                                  potentials. The ground state of the Ar
                                  H$_2$ van der Waals molecule . . . . . . 39--45
             James E. Boggs and   
                       Zefu Niu   Ab initio calculation of amine
                                  out-of-plane angles  . . . . . . . . . . 46--55
                    W. Lees and   
                  S. Manoli and   
                M. A. Whitehead   The $\alpha$ and $\alpha$ parameters for
                                  spin polarized Hartree--Fock--Slater
                                  calculations . . . . . . . . . . . . . . 56--60
        Lothar Schäfer and   
           V. J. Klimkowski and   
             C. Van Alsenoy and   
               J. D. Ewbank and   
                J. N. Scarsdale   Ab initio studies of structural features
                                  not easily amenable to experiment. 42.
                                  Molecular geometries and conformational
                                  analysis of methylbutanoate  . . . . . . 61--67
         Beverley G. Eatock and   
           William L. Waltz and   
                  Paul G. Mezey   Ab initio SCF MO calculations on the
                                  reactions of hydroxyl radical with
                                  imidazole and monoprotonated imidazole   68--75
            A. Streitwieser Jr.   Book Review: \booktitleAb initio
                                  molecular orbital calculations for
                                  chemists, by W. G. Richards and D. L.
                                  Cooper, 2nd ed., Clarendon, Oxford, 1983 76--76
                 L. A. Carreira   Book Review: \booktitleMinicomputer in
                                  the laboratory, by James W. Cooper,
                                  Wiley, New York, 1983, 381 pp. Price:
                                  \$29.00} . . . . . . . . . . . . . . . . 76--77
                 Richard Cramer   Book Review: \booktitleLogic and
                                  combinational algorithms for drug
                                  design, by V. E. Golender and A. B.
                                  Rosenblit, John Wiley, New York, 289 pp.
                                  \$63.95 (1984)}  . . . . . . . . . . . . 77--77
                      Anonymous   Announcement . . . . . . . . . . . . . . 78--78
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 6, Number 2, April, 1985

                Ikchoon Lee and   
                 Bon-Su Lee and   
                 Jae Young Choi   Theoretical study of the gas-phase
                                  reaction of hydrogen isocyanate with
                                  water  . . . . . . . . . . . . . . . . . 79--87
           P. J. A. Ruttink and   
            M. M. M. Van Schaik   On the use of perturbation theory
                                  corrections to numerically selected
                                  MRDCI calculations . . . . . . . . . . . 88--92
            B. Thimme Gowda and   
            B. S. Sherigara and   
               Sidney W. Benson   Potential functions for alkali halide
                                  molecules  . . . . . . . . . . . . . . . 93--107
          Mario A. Natiello and   
     Héctor F. Reale and   
               Jorge A. Medrano   A generalized formalism of the quantum
                                  theory of valence and bonding  . . . . . 108--115
                  Shigeru Ikuta   Theoretical study of the relative
                                  stabilities of H$^+$ (X)$_2$ and H$^+$
                                  (X)$_3$ conformers and their clustering
                                  energies: X CO and N$_2$ . . . . . . . . 116--121
           Ramamani Ramaraj and   
             K. Balasubramanian   Computer generation of matching
                                  polynimials of chemical graphs and
                                  lattices . . . . . . . . . . . . . . . . 122--141
       Carol M. Kirkpatrick and   
             Dennis S. Marynick   Localized molecular orbital studies of
                                  transition metal complexes. II: Simple
                                  $\pi$-accepting ligands  . . . . . . . . 142--147
              Remo A. Masut and   
              Joseph N. Kushick   The molecular mechanics of valinomycin.
                                  II: Comparative studies of alkali ion
                                  binding  . . . . . . . . . . . . . . . . 148--155
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 6, Number 3, June, 1985

         Mustafa R. Ibrahim and   
 Paul von Ragué Schleyer   Atom equivalents for relating ab initio
                                  energies to enthalpies of formation  . . 157--167
               Paul Redfern and   
                 Steve Scheiner   Effects of alkylation upon the proton
                                  affinities of nitrogen and oxygen bases  168--172
         Raymond J. Abraham and   
                   Brian Hudson   Charge calculations in molecular
                                  mechanics. III: Amino acids and peptides 173--181
             Per E. M. Siegbahn   An investigation of NO$_3$ as a possible
                                  intermediate in the oxidation of nitric
                                  oxide  . . . . . . . . . . . . . . . . . 182--188
            Gernot Frenking and   
               Wolfram Koch and   
                Michael Schaale   Ab initio investigation of the potential
                                  energy surfaces of C$_2$H$_2$F$_2$ and
                                  C$_2$H$_2$F$_2^+$  . . . . . . . . . . . 189--199
          Reinhart Ahlrichs and   
     Hans-Joachim Böhm and   
             Claus Ehrhardt and   
               Peter Scharf and   
             Heinz Schiffer and   
               Hans Lischka and   
              Michael Schindler   Implementation of an electronic
                                  structure program system on the CYBER
                                  205  . . . . . . . . . . . . . . . . . . 200--208
            Mary M. Gilbert and   
               Jack J. Donn and   
              Martha Peirce and   
        Kenneth R. Sundberg and   
               Klaus Ruedenberg   Pictorial representation of
                                  three-dimensional electron distributions
                                  through a perspective view of contour
                                  diagrams in a set of parallel planes . . 209--215
L. Nòrskov-Lauritsen and   
               H. B. Bürgi   Cluster analysis of periodic
                                  distributions; application to
                                  conformational analysis  . . . . . . . . 216--228
                   G. L. Silver   Operational method of data treatment . . 229--236
               Hiroshi Tatewaki   A systematic preparation of new
                                  contracted Gaussian-type orbitals. IX
                                  [54/5], [64/5], [64/6], [74/6], [74/7]
                                  and MAXI-1--MAXI-5 from Li to Ne . . . . 237--248
      Stephen H. Fleischman and   
            Eugen E. Weltin and   
          C. Hackett Bushweller   Stereodynamics of triethylamine:
                                  Molecular mechanics calculations on the
                                  direct rotational racemization of the
                                  C$_3$-symmetric conformers . . . . . . . 249--255
                   Kwang S. Kim   Microscopic effect of an applied voltage
                                  on the solvated gramicidin a
                                  transmembrane channel in the presence of
                                  Na$^+$ and K$^+$ cations . . . . . . . . 256--263
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 6, Number 4, August, 1985

        Krystyna Zakrzewska and   
                Alberte Pullman   Optimized monopole expansions for the
                                  representation of the electrostatic
                                  properties of polypeptides and proteins  265--273
                 M. H. Lien and   
                A. C. Hopkinson   A theoretical study of
                                  $\alpha$-substituted cyclopropyl and
                                  isopropyl radicals . . . . . . . . . . . 274--281
                T. C. Chang and   
              Chien Hua Pao and   
               Chen-Shiung Hsue   Orbital relaxation in the Rydberg series
                                  of the He atom . . . . . . . . . . . . . 282--286
                  M. Krauss and   
              W. J. Stevens and   
                   Harold Basch   Relativistic effective potential SCF
                                  calculations of AgH and AuH  . . . . . . 287--295
              Janet E. Del Bene   Basis set and correlation effects on
                                  computed proton affinities of some
                                  oxygen and nitrogen bases  . . . . . . . 296--301
          Christof Graimann and   
          Helmut Hönig and   
               Klaus Hummel and   
                  Franz Stelzer   Molecular mechanics calculations on
                                  cyclopentenyl compounds, products
                                  obtained by olefin metathesis of
                                  norbornadiene derivatives  . . . . . . . 302--311
                    P. Mach and   
                       O. Kysel   Comparison between 6-31 + bond functions
                                  and 6-31 G* basis sets in UMP
                                  calculations of dissociation energies of
                                  the first row element compounds. I . . . 312--315
       Alexandru T. Balaban and   
                Petru Filip and   
          Teodor-Silviu Balaban   Computer program for finding all
                                  possible cycles in graphs  . . . . . . . 316--329
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 6, Number 5, October, 1985

         Norman L. Allinger and   
        Lothar Schäfer and   
                    K. Siam and   
           V. J. Klimkowski and   
                 C. Van Alsenoy   The effect of electronegative atoms on
                                  the structures of hydrocarbons. ab
                                  initio calculations on molecules
                                  containing fluorine or (carbonyl) oxygen 331--342
      J. P. François and   
                   R. Voets and   
               L. C. Van Poucke   General expressions for monocenter
                                  repulsion integrals in a basis of real
                                  atomic orbitals  . . . . . . . . . . . . 343--349
              Arup K. Ghose and   
              Gordon M. Crippen   Geometrically feasible binding modes of
                                  a flexible ligand molecule at the
                                  receptor site  . . . . . . . . . . . . . 350--359
             Mounzer Dagher and   
                 Hafez Kobeissi   Highly accurate vibration--rotation
                                  Franck--Condon factors for high levels   360--367
Günter Häfelinger and   
                Claus Regelmann   Ab initio STO-3G optimization of planar,
                                  perpendicular, and twisted molecular
                                  structures of biphenyl . . . . . . . . . 368--376
                 Jill E. Gready   Theoretical studies on pteridines. 2.
                                  Geometries, tautomer, ionization and
                                  reduction energies of substrates and
                                  inhibitors of dihydrofolate reductase    377--400
                 Otto Ermer and   
            Petko M. Ivanov and   
                     Eiji Osawa   Conformational properties of
                                  permethylcyclohexane as compared to
                                  cyclohexane: a force field study . . . . 401--428
         P. \vCársky and   
                  J. Fabian and   
             B. A. Hess Jr. and   
                   L. J. Schaad   An efficient UMP2 program  . . . . . . . 429--431
            N. Pattabiraman and   
                  M. Levitt and   
               T. E. Ferrin and   
                   R. Langridge   Computer graphics in real-time docking
                                  with energy calculation and minimization 432--436
         Richard D. Gilliom and   
             Jean-Paul Beck and   
             William P. Purcell   An MNDO treatment of sigma values  . . . 437--440
J. Sánchez-Marín and   
             E. Ortí and   
                F. Tomás   Study of a medium-size biological
                                  molecular association by means of a pair
                                  potential semiempirical approach:
                                  $\beta$-carboline--lumiflavin  . . . . . 441--446
         K. Balasubramanian and   
                     R. Ramaraj   Computer generation of king and color
                                  polynomials of graphs and lattices and
                                  their applications to statistical
                                  mechanics  . . . . . . . . . . . . . . . 447--454
   Christian Schoenenberger and   
                  Wendell Forst   Computational aspects of Laplace
                                  transform inversion of thermal
                                  unimolecular rate constant . . . . . . . 455--461
                P. Fantucci and   
V. Bona\vciC\'c-Koutecký and   
             J. Koutecký   Usefulness of modified virtual orbitals
                                  in multireference CI procedure
                                  illustrated by calculations on lithium
                                  clusters . . . . . . . . . . . . . . . . 462--468
               Alexander F. Sax   Pseudopotential calculations on
                                  Si$_2$H$_6$ and Si$_2$H$_4$  . . . . . . 469--477
            Tommy Liljefors and   
             Norman L. Allinger   A note on torsional force constants in
                                  molecular mechanics for a methyl group
                                  attached to a conjugated system  . . . . 478--480
            Joel I. Gersten and   
               Anne Marie Sapse   Solvent-effect investigations through
                                  the use of an extended Born equation . . 481--485
                 Bon-Su Lee and   
                Ikchoon Lee and   
            Chang Hyun Song and   
                 Jae Young Choi   Theoretical studies on the hydrogen atom
                                  transfer reaction  . . . . . . . . . . . 486--491
             Gilles Klopman and   
             Alexander N. Kalos   Causality in structure--activity studies 492--506
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 6, Number 6, December, 1985

                   Karl Jug and   
                    Sabine Buss   Comparative studies on the reactivity of
                                  molecules by atomic valences . . . . . . 507--513
          François Morin   Computation of reequilibration data in
                                  solids . . . . . . . . . . . . . . . . . 514--519
                 J. Andzelm and   
                  E. Radzio and   
                  D. R. Salahub   Compact basis sets for LCAO-LSD
                                  calculations. Part I: Method and bases
                                  for Sc to Zn . . . . . . . . . . . . . . 520--532
                  E. Radzio and   
                 J. Andzelm and   
                  D. R. Salahub   Compact basis sets for LCAO-LSD
                                  calculations. Part II: Tests for Cr$_2$
                                  and Ni$_4$ . . . . . . . . . . . . . . . 533--537
       Alexandru T. Balaban and   
            Ovanes Mekenyan and   
                 Danail Bonchev   Unique description of chemical
                                  structures based on hierarchically
                                  ordered extended connectivities (HOC
                                  procedures). I. Algorithms for finding
                                  graph orbits and canonical numbering of
                                  atoms  . . . . . . . . . . . . . . . . . 538--551
            Ovanes Mekenyan and   
             Danail Bonchev and   
           Alexandru T. Balaban   Unique description of chemical
                                  structures on hierarchically ordered
                                  extended connectivities (HOC
                                  procedures). II. Mathematical proofs for
                                  the HOC algorithm  . . . . . . . . . . . 552--561
       Alexandru T. Balaban and   
            Ovanes Mekenyan and   
                 Danail Bonchev   Unique description of chemical
                                  structures based on hierarchically
                                  ordered extended connectivities (HOC
                                  procedures). III. Topological, chemical,
                                  and stereochemical coding of molecular
                                  structure  . . . . . . . . . . . . . . . 562--569
           V. J. Klimkowski and   
              J. P. Manning and   
            Lothar Schäfer   Molecular structures and intramolecular
                                  interactions in dimethyl cyclohexane
                                  isomers  . . . . . . . . . . . . . . . . 570--580
                  S. Topiol and   
                 G. Mercier and   
                   R. Osman and   
                   H. Weinstein   Computational schemes for modeling
                                  proton transfer in biological systems:
                                  Calculations on the hydrogen bonded
                                  complex [CH$_3$OH $\cdot$ H $\cdot$
                                  NH$_3$]$^+$  . . . . . . . . . . . . . . 581--586
              Nikolai Ralev and   
       Stoyan Karabunarliev and   
            Ovanes Mekenyan and   
             Danail Bonchev and   
           Alexandru T. Balaban   Unique description of chemical
                                  structures based on hierarchically
                                  ordered extended connectivities (HOC
                                  procedures). VIII. General principles
                                  for computer implementation  . . . . . . 587--591
            Charles W. Bock and   
           Mendel Trachtman and   
                  Philip George   The effect of including polarization
                                  functions on the geometrical parameters
                                  calculated for benzene, fluorobenzene
                                  and cyanobenzene . . . . . . . . . . . . 592--597
             E. R. Canfield and   
             R. W. Robinson and   
                  D. H. Rouvray   Determination of the Wiener molecular
                                  branching index for the general tree . . 598--609
                A. Allouche and   
                     G. Pouzard   Ishtar: an interactive system for
                                  quantitative investigation on dipolar
                                  and quadrupolar spin-lattice relaxation  610--613
      Mary-Beth Krogh-Jespersen   Theoretically derived absorption and MCD
                                  spectral data for the cellular species
                                  produced in the hydrolysis of
                                  cis-diamminedichloroplatinum(II) . . . . 614--624
              G. A. Crowder and   
                  Lorelei Lynch   Conformational analysis of some
                                  dimethylheptanes with the aid of normal
                                  coordinate calculations  . . . . . . . . 625--633
               H. L. Nguyen and   
       H. Khanmohammadbaigi and   
                    E. Clementi   A parallel molecular dynamics strategy   634--646
                  A. C. Diz and   
            R. H. Contreras and   
             M. A. Natiello and   
                 H. O. Gavarini   The through-space transmission of
                                  $^{31}$P--$^{31}$P coupling constants    647--651
         Linda Throckmorton and   
             Dennis S. Marynick   Systematic errors in the total energy of
                                  molecular wave functions calculated
                                  within the PRDDO approximations  . . . . 652--655
             K. Balasubramanian   Characteristic polynomials of organic
                                  polymers and periodic structures . . . . 656--661
         Kenny B. Lipkowitz and   
         Christopher Uhegbu and   
             Adel M. Naylor and   
                   Robert Vance   Structural features of benzylic
                                  carbanions. A theoretical study  . . . . 662--673
                      Anonymous   Announcement . . . . . . . . . . . . . . 674--674
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi


Journal of Computational Chemistry
Volume 7, Number 1, February, 1986

               James P. Ritchie   The effects of vinylic and allylic
                                  fluorine substitution in iso-butylene    1--12
           Nitish K. Sanyal and   
       Rajendra Prasad Ojha and   
                M. Roychoudhury   Interaction energy studies of
                                  pyrrolopyrimidine nucleoside
                                  antibiotics-toyocamycin  . . . . . . . . 13--19
           Nitish K. Sanyal and   
       Rajendra Prasad Ojha and   
                M. Roychoudhury   Interaction energy studies of
                                  pyrrolopyrimidine nucleoside
                                  antibiotics: Tubercidin  . . . . . . . . 20--29
           Nitish K. Sanyal and   
       Rajendra Prasad Ojha and   
            M. Roychoudhury and   
                   S. N. Tiwari   Interaction energy studies of
                                  pyrrolopyrimidine nucleoside
                                  antibiotics: Sangivamycin  . . . . . . . 30--34
             Milan Randi\'c and   
           David O. Oakland and   
               Douglas J. Klein   Symmetry properties of chemical graphs.
                                  IX. The valence tautomerism in the
                                  P$_7^{3-}$ skeleton  . . . . . . . . . . 35--54
                J. A. Sordo and   
                       S. Fraga   Molecular associations: Values of the
                                  expansion parameters for new classes of
                                  atoms  . . . . . . . . . . . . . . . . . 55--57
               Olle Teleman and   
                Bo Jönsson   Vectorizing a general purpose molecular
                                  dynamics simulation program  . . . . . . 58--66
            Takeshi Kikuchi and   
      George Némethy and   
             Harold A. Scheraga   Spatial geometric arrangements of
                                  disulfide-crosslinked loops in proteins  67--88
                      Anonymous   Symposium on Computational and
                                  Mathematical Chemistry. Satellite
                                  Symposium of the Canadian Institute of
                                  Chemistry Conference Saskatoon, Canada,
                                  June 1--4, 1986  . . . . . . . . . . . . 89--89
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 7, Number 2, April, 1986

               Herman Halim and   
          Nikolaus Heinrich and   
               Wolfram Koch and   
             Jochen Schmidt and   
                Gernot Frenking   MINDO/3 and MNDO calculations of closed-
                                  and open-shell cations containing C, H,
                                  N, and O . . . . . . . . . . . . . . . . 93--104
            Massimo Ragazzi and   
              Dino R. Ferro and   
              Augusto Provasoli   A force-field study of the
                                  conformational characteristics of the
                                  iduronate ring . . . . . . . . . . . . . 105--112
                H. R. Karfunkel   A fast algorithm for the interactive
                                  docking maneuver with flexible
                                  macromolecules and probes  . . . . . . . 113--128
            Malcolm Bersohn and   
            Shizuo Fujiwara and   
                Yuzuru Fujiwara   A method for the machine detection of
                                  near equivalence of major substructures
                                  in a molecule  . . . . . . . . . . . . . 129--139
        Michael J. S. Dewar and   
            Charles H. Reynolds   An improved set of MNDO parameters for
                                  sulfur . . . . . . . . . . . . . . . . . 140--143
                    A. Y. Meyer   Molecular mechanics and molecular shape.
                                  III. Surface area and cross-sectional
                                  areas of organic molecules . . . . . . . 144--152
            Charles W. Bock and   
           Mendel Trachtman and   
                  Philip George   The effect of including polarization
                                  functions on the geometrical parameters
                                  calculated for pyridine  . . . . . . . . 153--157
                Yaoming Xie and   
                 James E. Boggs   The computed force constants and
                                  vibrational spectra of toluene . . . . . 158--164
       Robert E. Bruccoleri and   
                 Martin Karplus   Spatially constrained minimization of
                                  macromolecules . . . . . . . . . . . . . 165--175
       B. Jerman-Bla\.zi\vc and   
                 I. Fabi\vc and   
                    M. Randi\'c   Comparison of sequences as a method for
                                  evaluation of the molecular similarity   176--188
              Chang No Yoon and   
                   Mu Shik Jhon   Conformational study of the
                                  trinucleotide CpGpCp-pentapeptide
                                  Gly$_5$ complex: the important role of
                                  bridging water in the complex formation  189--200
   J. Fernández Rico and   
                M. Paniagua and   
J. M. García De La Vega and   
J. I. Fernández-alonso and   
                    P. Fantucci   A minimal multiconfigurational technique 201--207
          G. Delgado-barrio and   
              A. M. Cortina and   
           A. Varadé and   
                  P. Mareca and   
              P. Villarreal and   
          S. Miret-artés   Matrix elements for anharmonic
                                  potentials: Application to I$_2$ Morse
                                  oscillator . . . . . . . . . . . . . . . 208--212
             Wayne A. Kraus and   
               Albert F. Wagner   Vectorization of a classical trajectory
                                  code on a Floating Point Systems, Inc.
                                  Model 164 attached processor . . . . . . 219--229
            Scott J. Weiner and   
           Peter A. Kollman and   
            Dzung T. Nguyen and   
                  David A. Case   An all atom force field for simulations
                                  of proteins and nucleic acids  . . . . . 230--252
                      Anonymous   Erratum: Journal of Computational
                                  Chemistry, Volume 6, Number 4,pp.
                                  316--329. ``Computer Program for Finding
                                  all Possible Cycles in Graphs'' by A. T.
                                  Balaban, P. Filip and T.-S. Balaban  . . 253--253
                      Anonymous   Preliminary announcement: 6th
                                  International Congress on Quantum
                                  Chemistry  . . . . . . . . . . . . . . . 254--254
                      Anonymous   World Congress of Theoretical Organic
                                  Chemists . . . . . . . . . . . . . . . . 255--255
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 7, Number 3, June, 1986

                      Anonymous   Dedication . . . . . . . . . . . . . . . 257--258
              Janet E. Del Bene   Basis set and correlation effects on
                                  computed lithium ion affinities of some
                                  oxygen and nitrogen bases  . . . . . . . 259--264
      Krishnan Raghavachari and   
           W. D. Reents Jr. and   
                   R. C. Haddon   Gas-phase nitrosation of benzene:
                                  Theoretical investigations . . . . . . . 265--273
              Dieter Cremer and   
              JüRgen Gauss   An unconventional SCF method for
                                  calculations on large molecules  . . . . 274--282
           A. D. Buckingham and   
                N. C. Handy and   
                 J. E. Rice and   
             K. Somasundram and   
                   C. Dijkgraaf   Reactions involving CO$_2$, H$_2$O, and
                                  NH$_3$: the formation of (i) carbamic
                                  acid, (ii) urea, and (iii) carbonic acid 283--293
           Larry A. Curtiss and   
        Carlos A. Melendres and   
               Alan E. Reed and   
                 Frank Weinhold   Theoretical studies of
                                  O$_2^-$:(H$_2$O)$_n$ clusters  . . . . . 294--305
             Jerry A. Boatz and   
                 Mark S. Gordon   Ab initio studies of H$_2$PXYH molecules
                                  (X, Y = O, S)  . . . . . . . . . . . . . 306--320
              D. J. Defrees and   
                   A. D. McLean   Ab initio determination of the proton
                                  affinities of small neutral and anionic
                                  molecules  . . . . . . . . . . . . . . . 321--333
             Elmar Kaufmann and   
                Bruce Tidor and   
 Paul von Ragué Schleyer   The remarkably invariant interaction
                                  energies of lithium first-row compounds
                                  with water and with ammonia  . . . . . . 334--344
             G. Ravishanker and   
                   M. Mezei and   
                D. L. Beveridge   Conformational stability and flexibility
                                  of the ala dipeptide in free space and
                                  water: Monte Carlo computer simulation
                                  studies  . . . . . . . . . . . . . . . . 345--348
                  Jon Baker and   
              Ross H. Nobes and   
                      Leo Radom   The evaluation of molecular electron
                                  affinities . . . . . . . . . . . . . . . 349--358
                K. D. Dobbs and   
                    W. J. Hehre   Molecular orbital theory of the
                                  properties of inorganic and
                                  organometallic compounds 4. Extended
                                  basis sets for third- and fourth-row,
                                  main-group elements  . . . . . . . . . . 359--378
              Kenneth B. Wiberg   Book Review: \booktitleAb Initio
                                  Molecular Orbital Theory, by W. J.
                                  Hehre, L. Radom, P. v. R. Schleyer, and
                                  J. A. Pople, John Wiley, New York,
                                  548pp. Price: \$79.95 (1986)}  . . . . . 379--379
                Kenny Lipkowitz   Book Review: \booktitleA handbook of
                                  computational chemistry: A practical
                                  guide to chemical structure and energy
                                  calculations, by Tim Clark, John Wiley,
                                  New York, 332 pp. Price: \$35.00 (1985)} 379--380
 Paul von Ragué Schleyer   Book Review: Archives, bibliographies,
                                  and data bases: How to search the ab
                                  initio quantum chemistry literature  . . 380--383
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 7, Number 4, August, 1986

                      Jon Baker   An algorithm for the location of
                                  transition states  . . . . . . . . . . . 385--395
            Knut Faegri Jr. and   
                     Jan Almlof   Energy-optimized GTO basis sets for LCAO
                                  Calculations. A Gradient Approach  . . . 396--405
            Gernot Frenking and   
               Wolfram Koch and   
                 Helmut Schwarz   Theoretical Investigations on
                                  Fluorine-Substituted Ethylene Dications
                                  C$_2$H$_n$F$_{4 - n}^{2+}$ ($n =
                                  0$--$4$) . . . . . . . . . . . . . . . . 406--416
P. M. Viruela-Martín and   
               I. Nebot-Gil and   
            F. Tomás and   
       R. Viruela-Martín   MINDO/3 Study of the Rearrangement of
                                  1-Methylcyclohexyl Cation to
                                  1,2-Dimethylcyclopentyl Cation . . . . . 417--427
        Jaume Farrás and   
          Santiago Olivella and   
         Albert Solé and   
                Jaume Vilarrasa   Substituent Effects on the Low-Lying
                                  Singlet and Triplet States of Methylene  428--442
                D. J. Klein and   
                 G. E. Hite and   
                  T. G. Schmalz   Transfer-Matrix Method for Subgraph
                                  Enumeration: Applications to Polypyrene
                                  Fusenes  . . . . . . . . . . . . . . . . 443--456
               Girija Ganti and   
             J. Andrew McCammon   Transport Properties of Macromolecules
                                  by Brownian Dynamics Simulation:
                                  Vectorization of Brownian Dynamics on
                                  the Cyber-205  . . . . . . . . . . . . . 457--463
         Raymond A. Poirier and   
           Dariush Majlessi and   
           Theresa J. Zielinski   An SCF and CI study of the 1,3 shift in
                                  the HX\bondCH\doublebondY
                                  $\rightleftharpoons$
                                  X\doublebondCH\bondYH isoelectronic
                                  series: X, Y = CH$_2$, NH, and O . . . . 464--475
               Jan L. M. Dillen   On the Use of Constraints in Molecular
                                  Mechanics. Rigid Group Refinement  . . . 476--481
        P. Iratçabal and   
                     D. Liotard   Conformational Dynamics of
                                  9,9-Dimethyl-1,5-Dihetero-Spiro [5.5]
                                  Undecanes by Molecular Mechanics
                                  Calculations: a Three-Dimensional
                                  Topological Approach . . . . . . . . . . 482--493
                C. Kozmutza and   
            Zs. Ozoróczy   An Efficient Method for using Molecular
                                  Symmetry. In Advance Selection of Zero
                                  Integrals  . . . . . . . . . . . . . . . 494--499
                Raymond A. Bair   Optimization of the Generalized Valence
                                  Bond Method for Vector Processors  . . . 500--512
                Mark Froimowitz   Conformational Properties of
                                  3-Phenylpiperidine and
                                  3-Phenylpyrrolidine Opioid Analgesics    513--522
   Ljiljana Do\vsen-Mi\'covi\'c   Atomic Charges in the Quadrupole
                                  Solvation Energy Calculations  . . . . . 523--527
      Salvatore Profeta Jr. and   
        Rayomand J. Unwalla and   
             Binh T. Nguyen and   
             Frank K. Cartledge   A Comparison of the Rotational Potential
                                  Functions in Butane, Propylsilane,
                                  Ethylmethylsilane, and
                                  1,2-Disilylethane: Ab Initio and MM2
                                  Results  . . . . . . . . . . . . . . . . 528--538
              You-Hsing Yeh and   
                William H. Fink   A Strategy for the Regional
                                  Characterization of Potential Energy
                                  Surfaces . . . . . . . . . . . . . . . . 539--546
                 J. V. Knop and   
          W. R. Müller and   
               K. Szymanski and   
                N. Trinajsti\'c   On the Enumeration of $2$-Factors of
                                  Polyhexes  . . . . . . . . . . . . . . . 547--564
              Arup K. Ghose and   
              Gordon M. Crippen   Atomic Physicochemical Parameters for
                                  Three-Dimensional Structure-Directed
                                  Quantitative Structure-Activity
                                  Relationships I. Partition Coefficients
                                  as a Measure of Hydrophobicity . . . . . 565--577
            Martin Saunders and   
               Ronald M. Jarret   A New Method for Molecular Mechanics . . 578--588
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 7, Number 5, October, 1986

            Lennart Nilsson and   
                 Martin Karplus   Empirical energy functions for energy
                                  minimization and dynamics of nucleic
                                  acids  . . . . . . . . . . . . . . . . . 591--616
 Marçal De Oliveira Neto   Rapid Location of the Preferred
                                  Interaction Sites between Small Polar
                                  Molecules and Macromolecules. I. Binding
                                  of Water to the Component Units of
                                  Nucleic Acids  . . . . . . . . . . . . . 617--628
 Marçal De Oliveira Neto   Rapid Location of the Preferred
                                  Interaction Sites between Small Polar
                                  Molecules and Macromolecules. II.
                                  Binding of Water to a Model Segment of
                                  B-DNA  . . . . . . . . . . . . . . . . . 629--639
       Drago\vs Cvetkovi\'c and   
                    Ivan Gutman   The Computer System \sc GRAPH: a Useful
                                  Tool in Chemical Graph Theory  . . . . . 640--644
        Roland Sonnenschein and   
            Aatto Laaksonen and   
                Enrico Clementi   The Treatment of Rotational Motion in
                                  Molecular Dynamics . . . . . . . . . . . 645--647
                    S. Ehrenson   Offcenter Molecular Charge Distribution
                                  Corrections to Born Equation
                                  Electrostatic Solvation Energies . . . . 648--656
             John F. Tinker and   
              Herbert Gelernter   Computer Simulation of Metabolic
                                  Transformation . . . . . . . . . . . . . 657--665
Paul von Ragué Schleyer and   
            Andrzej Sawaryn and   
               Alan E. Reed and   
                    Pavel Hobza   The Remarkable Structure of Lithium
                                  Cyanide/Isocyanide . . . . . . . . . . . 666--672
                Jane J. Ott and   
             Benjamin M. Gimarc   Optimized Structures and Relative
                                  Stabilities of the Carboranes from Ab
                                  Initio Calculations  . . . . . . . . . . 673--692
             W. A. Sokalski and   
               A. H. Lowrey and   
                  S. Roszak and   
               V. Lewchenko and   
               J. Blaisdell and   
            P. C. Hariharan and   
               Joyce J. Kaufman   Nonempirical Atom-Atom Potentials for
                                  Main Components of Intermolecular
                                  Interaction Energy . . . . . . . . . . . 693--700
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 7, Number 6, December, 1986

              Angelo Vedani and   
                 Max Dobler and   
                 Jack D. Dunitz   An empirical potential function for
                                  metal centers: Application to molecular
                                  mechanics calculations on
                                  metalloproteins  . . . . . . . . . . . . 701--710
          V. N. Viswanadhan and   
               Wayne L. Mattice   Conformational analysis of the sixteen
                                  C(4)--C(6) and C(4)--C(8) linked dimers
                                  of (+)-catechin and (-)-epicatechin  . . 711--717
           U. Chandra Singh and   
               Peter A. Kollman   A combined ab initio quantum mechanical
                                  and molecular mechanical method for
                                  carrying out simulations on complex
                                  molecular systems: Applications to the
                                  CH$_3$Cl + Cl$^-$ exchange reaction and
                                  gas phase protonation of polyethers  . . 718--730
            K. Bhanuprakash and   
             G. V. Kulkarni and   
               Asish K. Chandra   On calculations of intermolecular
                                  potentials . . . . . . . . . . . . . . . 731--738
                 J. Lejeune and   
                  A. Michel and   
              D. P. Vercauteren   Improving the flexible molecular fitting
                                  technique using distance matrices  . . . 739--744
            Kenny Lipkowitz and   
                Anthony Burkett   Structural features of organic anions:
                                  7-Norbornadienyllithium  . . . . . . . . 745--755
              J. G. Fripiat and   
                 C. Barbier and   
               V. P. Bodart and   
             J. M. André   Calculations of first- and second-order
                                  nonlinear molecular
                                  hyperpolarizabilities by perturbation
                                  methods: I. An efficient method for
                                  evaluating time-independent
                                  hyperpolarizabilities  . . . . . . . . . 756--760
                  Z. A. Schelly   Book Review: \booktitlePhysical
                                  chemistry on a microcomputer, by J. H.
                                  Noggle, Little, Brown and Co., Boston,
                                  239 pp. price: \$12.95 (1985)} . . . . . 761--761
                   Milan Randic   Book Review: \booktitleComputer
                                  generation of certain classes of
                                  molecules, by J. V. Knop, W. R. Muller,
                                  K. Szymnsky, and N. Trinajstic,
                                  association of chemists and
                                  technologists of croatia berislaviceva
                                  6/1, YU-41000 Zagreb and INA Research &
                                  development, Proleterskih Brigada 78, YU
                                  41000 Zagreb, Yugoslavia, 250 pp. price:
                                  \$9.00 (19XX)} . . . . . . . . . . . . . 761--762
                Richard H. Boyd   Book Review: \booktitleComputer aided
                                  chemical thermodynamics of gases and
                                  liquids (theory, models and programs),
                                  by Paul Benedek and Ference Olti, John
                                  Wiley, New York, approx. 700 pp.,
                                  \$85.00 (1985)}  . . . . . . . . . . . . 762--763
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi--fmii


Journal of Computational Chemistry
Volume 8, Number 1, January, 1987

                N. C. Datta and   
                         B. Sen   Recursion formulae for calculation of
                                  overlap integrals  . . . . . . . . . . . 1--5
       D. W. J. Cruickshank and   
                  M. Eisenstein   The role of $d$ functions in ab initio
                                  calculations. II. The deformation
                                  densities of SO$_2$, NO$_2$, and their
                                  ions . . . . . . . . . . . . . . . . . . 6--27
              B. J. Orchard and   
             S. K. Tripathy and   
           R. A. Pearlstein and   
                A. J. Hopfinger   Molecular modeling of polymers: I.
                                  Correct and efficient enumeration of
                                  intrachain conformational energetics . . 28--38
           Renzo Cimiraglia and   
               Maurizio Persico   Recent advances in multireference second
                                  order perturbation CI: the CIPSI method
                                  revisited  . . . . . . . . . . . . . . . 39--47
              Dieter Cremer and   
                   Walter Thiel   On the importance of size-consistency
                                  corrections in semiempirical MNDOC
                                  calculations . . . . . . . . . . . . . . 48--50
       Manuel Matías and   
                Luis M. Tel and   
                  Juan J. Novoa   Ab initio studies on van der Waals
                                  molecules. A comparative study with
                                  several basis sets of the C$_{2v}$
                                  HeLi$_2$ system  . . . . . . . . . . . . 51--56
               Kwang S. Kim and   
                    E. Clementi   Hydration structures and energetics of
                                  phospholipid . . . . . . . . . . . . . . 57--66
                 Monique Genest   Theoretical study of water-pyridine
                                  complexes using intermolecular
                                  potentials . . . . . . . . . . . . . . . 67--80
        Sharilyn K. Loushin and   
            Clifford E. Dykstra   Polarization counterpoise corrections to
                                  correlated hydrogen bond interaction
                                  energies . . . . . . . . . . . . . . . . 81--83
           Stelian Grigoras and   
                 Thomas H. Lane   Ab initio calculations on the effect of
                                  polarization functions on disiloxane . . 84--93
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 8, Number 2, March, 1987

                  J. Szöke   Optimized method for the evaluation of
                                  the convolutionally distorted decay
                                  curves . . . . . . . . . . . . . . . . . 95--106
                L. A. Burke and   
                     J. Kao and   
                A. C. Lilly Jr.   Combination of MOMM and VEH methods to
                                  calculate electronic properties of
                                  polymers . . . . . . . . . . . . . . . . 107--116
          El\.zbieta Radzio and   
                    Jan Andzelm   Reliable Gaussian basis sets for
                                  closed-shell atoms . . . . . . . . . . . 117--131
                M. Billeter and   
                T. F. Havel and   
               K. Wüthrich   The ellipsoid algorithm as a method for
                                  the determination of polypeptide
                                  conformations from experimental distance
                                  constraints and energy minimization  . . 132--141
                     Sid Topiol   Comparison of the use of the MNDO and
                                  MINDO/3 methods with ab initio methods
                                  to study tautomerism in histamine, 2-
                                  and 4-methylhistamine  . . . . . . . . . 142--148
          W. Daniel Edwards and   
                Gary R. Weisman   Quantum mechanical modeling of a
                                  transannular interaction in a bicyclic
                                  amidinium ion  . . . . . . . . . . . . . 149--157
                      P. Ruelle   Theoretical study on the mechanism of
                                  the thermal decarboxylation of acrylic
                                  and benzoic acids. Models for aqueous
                                  solution . . . . . . . . . . . . . . . . 158--169
          W. R. Müller and   
               K. Szymanski and   
                 J. V. Knop and   
                N. Trinajsti\'c   An algorithm for construction of the
                                  molecular distance matrix  . . . . . . . 170--173
                H. R. Karfunkel   Molecular mechanics and the deformation
                                  of macromolecules: the use of a very
                                  short cutoff combined with a quadratic
                                  approximation  . . . . . . . . . . . . . 174--184
                Tommy Liljefors   Book Review: \booktitleMacromolecular
                                  structure and specificity:
                                  Computer-assisted modeling and
                                  applications, Edited by Babu
                                  Venkataraghavan and Richard J. Feldmann,
                                  Annals of the New York Academy of
                                  Sciences, New York, 209 pp. Price:
                                  \$48.00 (1985)}  . . . . . . . . . . . . 185--185
                      Anonymous   Announcement . . . . . . . . . . . . . . 186--186
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 8, Number 3, April, 1987

                J. Brunvoll and   
                S. J. Cyvin and   
                    B. N. Cyvin   Enumeration and classification of
                                  benzenoid hydrocarbons . . . . . . . . . 189--197
             Jesus P. Lopez and   
               Cary Y. Yang and   
                    C. R. Helms   Electronic structure of clusters
                                  modeling silica  . . . . . . . . . . . . 198--203
             C. J. M. Huige and   
          A. M. F. Hezemans and   
                Kjeld Rasmussen   Small imines and oximes as model
                                  compounds in the optimization of a
                                  consistent force field potential energy
                                  function . . . . . . . . . . . . . . . . 204--225
              Yoshiko Sakai and   
             Eisaku Miyoshi and   
        Mariusz Klobukowski and   
                Sigeru Huzinaga   Model potentials for molecular
                                  calculations. I. The $sd$-MP set for
                                  transition metal atoms Sc through Hg . . 226--255
              Yoshiko Sakai and   
             Eisaku Miyoshi and   
        Mariusz Klobukowski and   
                Sigeru Huzinaga   Model potentials for molecular
                                  calculations. II. The $spd$-MP set for
                                  transition metal atoms Sc through Hg . . 256--264
            R. H. Contreras and   
             H. O. Gavarini and   
                 M. A. Natiello   The through-space transmission of
                                  $^{77}$Se--$^{77}$Se coupling constants  265--271
           Nitish K. Sanyal and   
       Rajendra Prasad Ojha and   
                M. Roychoudhury   Interaction energy studies of
                                  8-azapurine during transcription . . . . 272--280

Journal of Computational Chemistry
Volume 8, Number 4, June, 1987

                  Paul G. Mezey   Introduction . . . . . . . . . . . . . . 281--281
          David W. Schwenke and   
              Donald G. Truhlar   Converged calculations of rotational
                                  energy transfer in HF HF collisions  . . 282--290
                Keith F. Taylor   On Madelung's constant . . . . . . . . . 291--295
          Fernando Bernardi and   
      Joseph J. W. McDouall and   
                Michael A. Robb   Transition structure in a diabatic
                                  surface formalism  . . . . . . . . . . . 296--306
           Lawrence L. Lohr and   
                   A. J. Helman   Centrifugal distortions in molecules: an
                                  ab initio approach with application to
                                  ozone  . . . . . . . . . . . . . . . . . 307--312
   André D. Bandrauk and   
           Nadia Gélinas   Coupled equations approach to
                                  multiphoton molecular processes  . . . . 313--323
                  Arvi Rauk and   
                    Remo Dutler   Implementation and applications of
                                  Gaussian 82 on a CDC Cyber 205 . . . . . 324--332
                J. E. G. Lipson   Simulation studies of branched polymer
                                  molecules  . . . . . . . . . . . . . . . 333--340
                     R. B. King   Chemical applications of topology and
                                  group theory. 23. A comparison of
                                  graph-theoretical and extended Hückel
                                  methods for study of bonding in
                                  octahedral and icosahedral boranes . . . 341--349
         Thomas Krüger and   
                       Karl Jug   Generalized potential surfaces under
                                  inclusion of nuclear motion  . . . . . . 350--357
               Haruo Hosoya and   
                Misako Aida and   
              Reiko Kumagai and   
                  Kazu Watanabe   Analysis of the $\pi$-electronic
                                  structure of infinitely large networks.
                                  I. Some remarks on the characteristic
                                  polynomial and density of states of
                                  large polycyclic aromatic hydrocarbons   358--366
         William C. Herndon and   
                Steven H. Bertz   Linear notations and molecular graph
                                  similarity . . . . . . . . . . . . . . . 367--374
                    N. H. March   The density amplitude $\rho^{1/2}$ and
                                  the potential which generates it . . . . 375--379
            Yves G. Smeyers and   
                 A. Niño   Character tables and symmetry
                                  eigenvectors for two C$_{3v}$ rotor
                                  molecular systems  . . . . . . . . . . . 380--388
                John D. Goddard   Computational studies of 1,2-dithiete
                                  and dithioglyoxal  . . . . . . . . . . . 389--396
          Laurence E. Fried and   
                Gregory S. Ezra   PERTURB: a special-purpose algebraic
                                  manipulation program for classical
                                  perturbation theory  . . . . . . . . . . 397--411
        Stuart M. Rothstein and   
              Narayan Patil and   
                      Jan Vrbik   Time step error in diffusion Monte Carlo
                                  simulations: an empirical study  . . . . 412--419
         Grigorios Gidiotis and   
                  Wendell Forst   Computational aspects of master equation
                                  transformation in terms of moments . . . 420--427
                Simon J. Fraser   Discrete models of growth and dynamical
                                  percolation in chemistry . . . . . . . . 428--435
         Raymond A. Poirier and   
  Péter R. Surján   The application of strictly localized
                                  geminals to the description of chemical
                                  bonds  . . . . . . . . . . . . . . . . . 436--441
                   Carl Trindle   Application of the MuMATH computer
                                  algebra system to sets of first order
                                  kinetic equations of significance in
                                  chemistry  . . . . . . . . . . . . . . . 442--447
                     Uzi Kaldor   Open-shell coupled-cluster method:
                                  Electron affinities of Li and Na . . . . 448--453
               Mary McCourt and   
            James W. McIver Jr.   On the SCF calculation of excited
                                  states: Singlet states in the
                                  two-electron problem . . . . . . . . . . 454--458
            J. W. Neuberger and   
                     D. W. Noid   Numerical calculation of eigenvalues for
                                  the Schrödinger equation. III . . . . . . 459--461
                  Paul G. Mezey   The shape of molecular charge
                                  distributions: Group theory without
                                  symmetry . . . . . . . . . . . . . . . . 462--469
              Dennis H. Rouvray   The modeling of chemical phenomena using
                                  topological indices  . . . . . . . . . . 470--480
             Carmen Clavero and   
               Miquel Duran and   
Agustí Lledós and   
           Oscar N. Ventura and   
            Juan Bertrán   Theoretical study of the addition of
                                  hydrogen halides to olefins: a
                                  comparison between (HCl)$_2$ and
                                  (HF)$_2$ additions to ethylene . . . . . 481--488
            Russell J. Boyd and   
           Kenneth E. Edgecombe   Bond critical points in the electronic
                                  structures of the main group diatomic
                                  hydrides of lithium through bromine  . . 489--498
           James P. Ritchie and   
             Steven M. Bachrach   Some methods and applications of
                                  electron density distribution analysis   499--509
         O. E. Rössler and   
                    M. Hoffmann   Quasiperiodization in classical
                                  hyperchaos . . . . . . . . . . . . . . . 510--515
                D. J. Klein and   
                    M. Randi\'c   Innate degree of freedom of a graph  . . 516--521
             Milan Randi\'c and   
         Wayne L. Woodworth and   
       Alexander F. Kleiner and   
                   Haruo Hosoya   Graph generators . . . . . . . . . . . . 522--535
             Kenneth C. Millett   Stereotopological indices for a family
                                  of chemical graphs . . . . . . . . . . . 536--548
                 J. V. Knop and   
          W. R. Müller and   
               K. Szymanski and   
                H. W. Kroto and   
                N. Trinajsti\'c   Computer enumeration and generation of
                                  physical trees . . . . . . . . . . . . . 549--554
Gábor Náray-Szabó and   
         György Kramer and   
          Péter Nagy and   
           Sándor Kugler   Towards a quantum chemical software
                                  package utilizing transferable fragments
                                  as molecular building blocks . . . . . . 555--561
                      Anonymous   Announcement . . . . . . . . . . . . . . 562--562
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 8, Number 5, July, 1987

                      Jon Baker   An algorithm for geometry optimization
                                  without analytical gradients . . . . . . 563--574
           Yousry L. Sidrak and   
                 A. Aboul-Seoud   An objective computer-oriented method
                                  for the calculation of formation
                                  constants from the formation function. A
                                  weighted least-squares curve fitting . . 575--580
          Joseph T. Sprague and   
               Julia C. Tai and   
                  Young Yuh and   
             Norman L. Allinger   The MMP2 calculational method  . . . . . 581--603
           Nitish K. Sanyal and   
            M. Roychoudhury and   
      Kavita R. Ruhela (Km) and   
            Sugriva Nath Tiwari   Configurational specificity of stacking
                                  interactions in DNA base pairs: a
                                  computational analysis . . . . . . . . . 604--617
           Gerardo Cisneros and   
            Carlos F. Bunge and   
              C. C. J. Roothaan   Fast vector-scalar-multiply-and-add
                                  subroutines for VAX computers  . . . . . 618--624
               Hiroshi Wako and   
                  Nobuhiro G\=o   Algorithm for rapid calculation of
                                  Hessian of conformational energy
                                  function of proteins by supercomputer    625--635
Charles W. Bauschlicher Jr. and   
                Harry Partridge   Strategies for vectorizing the sparse
                                  matrix vector product on the CRAY XMP,
                                  CRAY 2, and CYBER 205  . . . . . . . . . 636--644
                      T. Fujita   A specific inhibitor design approach by
                                  means of molecular dynamics calculation
                                  for porcine pancreatic elastase  . . . . 645--650
              Trevor W. Hambley   Strain energy minimization study of the
                                  mechanism of, and the barrier to,
                                  conformational interconversion in
                                  five-membered diamine chelate rings  . . 651--657
          Risto S. Laitinen and   
             Bruce Randolph and   
             Tapani A. Pakkanen   Molecular valence calculations on
                                  cyclohexasulfur, cycloheptasulfur, and
                                  cyclooctasulfur  . . . . . . . . . . . . 658--662
           Zdzislaw Latajka and   
                 Steve Scheiner   Basis sets for molecular interactions.
                                  1. Construction and tests on (HF)$_2$
                                  and (H$_2$O)$_2$ . . . . . . . . . . . . 663--673
           Zdzislaw Latajka and   
                 Steve Scheiner   Basis sets for molecular interactions.
                                  2. Application to H$_3$NHF, H$_3$NHOH,
                                  H$_2$OHF, (NH$_3$)$_2$, and
                                  H$_3$CHOH$_2$  . . . . . . . . . . . . . 674--682
           M. V. Basilevsky and   
                   V. M. Ryaboy   Two approaches to the calculation of
                                  molecular resonance states: Solution of
                                  scattering equations and matrix
                                  diagonalization  . . . . . . . . . . . . 683--699
        Werner Hässelbarth   The inverse problem of isomer
                                  enumeration  . . . . . . . . . . . . . . 700--717
                 Jonathan Simon   Molecular graphs as topological objects
                                  in space . . . . . . . . . . . . . . . . 718--726
              W. G. Laidlaw and   
               M. Bénard   Hartree--Fock instabilities of
                                  sulfur-nitrogen ring systems: S$_2$N$_2$ 727--735
           Joyce J. Kaufman and   
            P. C. Hariharan and   
            Szczepan Roszak and   
                Marc van Hemert   Ab-initio MRD--CI calculations on a
                                  CNO$_2$ decomposition pathway of
                                  nitrobenzene . . . . . . . . . . . . . . 736--743
                T. Georgian and   
               J. M. Halpin and   
                  G. L. Findley   Hamiltonian dynamics of chemical
                                  reactions. Consecutive first-order
                                  reactions and reactions possessing one
                                  autocatalytic intermediate . . . . . . . 744--751
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 8, Number 6, September, 1987

         Kenny B. Lipkowitz and   
           David A. Demeter and   
            Carol A. Parish and   
              Jo M. Landwer and   
                  Thomas Darden   Column design. 3. Theoretical studies of
                                  a chiral stationary phase used in column
                                  chromatography . . . . . . . . . . . . . 753--760
        M. A. Matías and   
              A. J. C. Varandas   Ab initio study of the
                                  He($^1$S)-Li$_2$(X$^-$, $^1\Sigma$)
                                  interaction by the SCF and MP2 methods   761--771
                 D. M. Back and   
               P. L. Polavarapu   CNDO force constants for glucose . . . . 772--777
        J. L. Pascual-Ahuir and   
                   E. Silla and   
                  J. Tomasi and   
                  R. Bonaccorsi   Electrostatic interaction of a solute
                                  with a continuum. Improved description
                                  of the cavity and of the surface cavity
                                  bound charge distribution. . . . . . . . 778--787
    Andrew Streitwieser Jr. and   
         Robert S. McDowell and   
                  Rainer Glaser   A study of basis set effects on
                                  structures and electronic structures of
                                  phosphine oxide and fluorophosphine
                                  oxide  . . . . . . . . . . . . . . . . . 788--793
                Ikchoon Lee and   
              Chang Kon Kim and   
                Byung Choon Lee   Theoretical studies on the acid
                                  hydrolysis of methyl carbamate . . . . . 794--800
                  T. Fujita and   
                E. F. Meyer Jr.   Molecular dynamics simulation of the 1:1
                                  enzyme-ligand complex between porcine
                                  pancreatic elastase and
                                  acetyl-alanine-proline-alanine . . . . . 801--809
              Janet E. Del Bene   Basis set and correlation effects on
                                  computed positive ion hydrogen bond
                                  energies of the complexes AH$_n$ $\cdot$
                                  AH$_{n + 1}^{+1}$: AH$_n$ = NH$_3$,
                                  OH$_2$, and FH . . . . . . . . . . . . . 810--815
          Felice Zuccarello and   
                Giuseppe Del Re   Towards a valence-orbital/bond-orbital
                                  description of biochemical H-bonds from
                                  ab initio calculations . . . . . . . . . 816--825
               K. D. Gibson and   
                 H. A. Scheraga   Revised algorithms for the build-up
                                  procedure for predicting protein
                                  conformations by energy minimization . . 826--834
                Amiram Goldblum   Improvement of the hydrogen bonding
                                  correction to MNDO for calculations of
                                  biochemical interest . . . . . . . . . . 835--849
                 D. Liotard and   
                       M. Roche   Topology of conical intersections and
                                  Jahn--Teller crossing: Application to
                                  the standard model for XY$_4$ molecules
                                  in T$_2$ ground states . . . . . . . . . 850--860
                K. D. Dobbs and   
                    W. J. Hehre   Molecular orbital theory of the
                                  properties of inorganic and
                                  organometallic compounds 5. Extended
                                  basis sets for first-row transition
                                  metals . . . . . . . . . . . . . . . . . 861--879
                K. D. Dobbs and   
                    W. J. Hehre   Molecular orbital theory of the
                                  properties of inorganic and
                                  organometallic compounds. 6. Extended
                                  basis sets for second-row transition
                                  metals . . . . . . . . . . . . . . . . . 880--893
        Lisa Emily Chirlian and   
         Michelle Miller Francl   Atomic charges derived from
                                  electrostatic potentials: a detailed
                                  study  . . . . . . . . . . . . . . . . . 894--905
                  J. Cioslowski   Computer enumeration of polyhexes using
                                  the compact naming approach  . . . . . . 906--915
                      Anonymous   Announcement . . . . . . . . . . . . . . 916--916
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 8, Number 7, October, 1987

                 B. Jayaram and   
                   M. Mezei and   
                D. L. Beveridge   Monte Carlo study of the aqueous
                                  hydration of dimethylphosphate
                                  conformations  . . . . . . . . . . . . . 917--942
              Gordon M. Crippen   Voronoi binding site models  . . . . . . 943--955
                Sherif El-Basil   On color polynomials of Fibonacci graphs 956--959
            Carlos F. Bunge and   
               Gerardo Cisneros   Fast matrix multiplication . . . . . . . 960--964
                     Peter Senn   A note on the efficient and accurate
                                  computation of the phase functions
                                  $\varphi$ and $\chi$ in semiclassical
                                  approximations . . . . . . . . . . . . . 965--971
          Gordon M. Crippen and   
               P. K. Ponnuswamy   Determination of an empirical energy
                                  function for protein conformational
                                  analysis by energy embedding . . . . . . 972--981
                     Odd Gropen   Gaussian basis sets for the fifth row
                                  elements, Mo-Cd, and the sixth row
                                  elements W-RN  . . . . . . . . . . . . . 982--1003
                   Karl Jug and   
            Rüdiger Iffert   Application of SINDO1 to sulphur
                                  compounds  . . . . . . . . . . . . . . . 1004--1015
              Jay W. Ponder and   
           Frederic M. Richards   An efficient Newton-like method for
                                  molecular mechanics energy minimization
                                  of large molecules . . . . . . . . . . . 1016--1024
              Tamar Schlick and   
                Michael Overton   A powerful truncated Newton method for
                                  potential energy minimization  . . . . . 1025--1039
                   Karl Jug and   
                 Joachim Schulz   Application of SINDO1 to chlorine and
                                  sodium compounds . . . . . . . . . . . . 1040--1050
            Tommy Liljefors and   
               Julia C. Tai and   
                  Shusen Li and   
             Norman L. Allinger   On the out-of-plane deformation of
                                  aromatic rings, and its representation
                                  by molecular mechanics . . . . . . . . . 1051--1056
Günter Häfelinger and   
                Claus Regelmann   Refined ab initio 6-31G split-valence
                                  basis set optimization of the molecular
                                  structures of biphenyl in twisted,
                                  planar, and perpendicular conformations  1057--1065
               Kevin E. Gilbert   Book Review: \booktitleScientific and
                                  engineering applications with personal
                                  computer, R. Annino and R. D. Driver.
                                  Wiley, New York, 1986, \$45.00, 577 pp.} 1066--1067
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 8, Number 8, December, 1987

           Lilly Sanathanan and   
          Elizabeth Danaher and   
                Ki-Hwan Kim and   
                  Yvonne Martin   Systematic drug receptor mapping: a new
                                  approach to the analysis of
                                  conformational energy calculations of
                                  flexible molecules with application to
                                  dopaminergic and adrenergic agonists . . 1075--1083
              David F. V. Lewis   Molecular orbital calculations on
                                  solvents and other small molecules:
                                  Correlation between electronic and
                                  molecular properties $\nu$, $\alpha$
                                  MOL, $\pi^*$, and $\beta$  . . . . . . . 1084--1089
           J. E. H. Koehler and   
                 W. Saenger and   
                      B. Lesyng   Cooperative effects in extended hydrogen
                                  bonded systems involving O\bondH groups.
                                  Ab initio studies of the cyclic S$_4$
                                  water tetramer . . . . . . . . . . . . . 1090--1098
               Jan L. M. Dillen   On the use of constraints in molecular
                                  mechanics. II. The Lagrange multiplier
                                  method and non-full-matrix
                                  Newton--Raphson minimization . . . . . . 1099--1103
         Richard D. Gilliom and   
               Gerald L. Stoner   Molecular mechanics study of myelin
                                  basic protein  . . . . . . . . . . . . . 1104--1108
 Günther W. Spitznagel and   
              Timothy Clark and   
Paul von Ragué Schleyer and   
                Warren J. Hehre   An evaluation of the performance of
                                  diffuse function-augmented basis sets
                                  for second row elements, Na-Cl . . . . . 1109--1116
        James J. P. Stewart and   
             Larry P. Davis and   
              Larry W. Burggraf   Semi-empirical calculations of molecular
                                  trajectories: Method and applications to
                                  some simple molecular systems  . . . . . 1117--1123
          Kenneth B. Wiberg and   
                 Mark A. Murcko   Nonbonded interactions. 1. Anisotropic
                                  hydrogen-hydrogen interactions . . . . . 1124--1130
         Mustafa R. Ibrahim and   
       Zacharia A. Fataftah and   
Paul von Ragué Schleyer and   
                 Peter D. Stout   Calculation of enthalpies of
                                  hydrogenation of hydrocarbons  . . . . . 1131--1138
          Ingrid Pettersson and   
                Tommy Liljefors   Benzene-benzene (phenyl-phenyl)
                                  interactions in MM2/MMP2 molecular
                                  mechanics calculations . . . . . . . . . 1139--1145
         Norman L. Allinger and   
                  Jenn-Huei Lii   Benzene, aromatic rings, van der Waals
                                  molecules, and crystals of aromatic
                                  molecules in molecular mechanics (MM3)   1146--1153
    Leonardus W. Jenneskens and   
 Franciscus J. J. de Kanter and   
          Willem H. de Wolf and   
          Friedrich Bickelhaupt   MNDO calculations on
                                  [$n$]metacyclophanes . . . . . . . . . . 1154--1169
      Christopher Glidewell and   
              Derek Higgins and   
                  Colin Thomson   An investigation of the relative
                                  stabilities of the isomers of
                                  CF$_2$N$_2$: Comparison of ab initio and
                                  MNDO calculations  . . . . . . . . . . . 1170--1178
                    C. Kozmutza   Ab initio program for treatment of
                                  related molecules. II. Integral
                                  transformation in extended systems . . . 1179--1190
         A. Largo-Cabrerizo and   
                    E. Clementi   The Hylleraas--CI method in molecular
                                  calculations: Two-electron integrals . . 1191--1198
              Tamar Schlick and   
             Charles Peskin and   
                Suse Broyde and   
                Michael Overton   An analysis of the structural and
                                  energetic properties of deoxyribose by
                                  potential energy methods . . . . . . . . 1199--1224
         Norman L. Allinger and   
        Ahammadunny Pathiaseril   A force field for allenes and for
                                  nonlinear acetylenes within the MM2
                                  approximation  . . . . . . . . . . . . . 1225--1231
                      Anonymous   Announcement . . . . . . . . . . . . . . 1232--1232
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi


Journal of Computational Chemistry
Volume 9, Number 1, January, 1988

             C. Margheritis and   
                    G. Corongiu   Acetylcholine in water: Ab-initio
                                  potential and Monte Carlo simulation . . 1--10
              J. N. Onuchic and   
                    G. Corongiu   Determination of the water geometry in
                                  violuric acid monohydrate with a Monte
                                  Carlo simulation . . . . . . . . . . . . 11--17
                    A. Y. Meyer   Molecular mechanics and molecular shape.
                                  V. on the computation of the bare
                                  surface area of molecules  . . . . . . . 18--24
           Stelian Grigoras and   
                 Thomas H. Lane   Molecular mechanics parameters for
                                  organosilicon compounds calculated from
                                  ab initio computations . . . . . . . . . 25--39
                   Karl Jug and   
                 Joachim Schulz   Application of SINDO1 to phosphorus
                                  compounds  . . . . . . . . . . . . . . . 40--50
                   Karl Jug and   
            Rüdiger Iffert   Application of SINDO1 to silicon,
                                  aluminum, and magnesium compounds  . . . 51--62
         Kenny B. Lipkowitz and   
           David A. Demeter and   
             Jo. M. Landwer and   
            Carol A. Parish and   
                  Thomas Darden   Explorations on the multidimensional
                                  potential energy surface of a chiral
                                  stationary phase . . . . . . . . . . . . 63--66
          Thomas J. Venanzi and   
               Carol A. Venanzi   A conformational study of a biologically
                                  active conjugated syn-oxime  . . . . . . 67--74
                   A. C. Hurley   The computation of floating functions
                                  and their use in force constant
                                  calculations . . . . . . . . . . . . . . 75--79
              Arup K. Ghose and   
             Avis Pritchett and   
              Gordon M. Crippen   Atomic physicochemical parameters for
                                  three dimensional structure directed
                                  quantitative structure-activity
                                  relationships III: Modeling hydrophobic
                                  interactions . . . . . . . . . . . . . . 80--90
    Lj. Do\vsen-Mi\'covi\'c and   
                      B. Blaive   Letter to the editor . . . . . . . . . . 91--91
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 9, Number 2, March, 1988

          Hsiuchin C. Hsieh and   
               Walter C. Ermler   Ab initio vibrational transition dipole
                                  moments and intensities of formaldehyde  95--106
                    A. V. Mitin   The dynamic ``level shift'' method for
                                  improving the convergence of the SCF
                                  procedure  . . . . . . . . . . . . . . . 107--110
      James R. Damewood Jr. and   
          Wayne P. Anderson and   
                Joseph J. Urban   A molecular mechanics study of neutral
                                  molecule complexation with crown ethers  111--124
              Seungmoak Kim and   
              Chang No Yoon and   
                   Mu Shik Jhon   Intermediate water structures in
                                  solution of
                                  N$^\alpha$-acetyl-N-methylphenylalaninamide  125--132
            J. N. Scarsdale and   
                     P. Ram and   
           J. H. Prestegard and   
                       R. K. Yu   A molecular mechanics-NMR pseudoenergy
                                  approach to the solution conformation of
                                  glycolipids  . . . . . . . . . . . . . . 133--147
             G. J. B. Hurst and   
                      M. Dupuis   Integral data compression for FPS 64-bit
                                  processors: Improved I/O and reduced
                                  storage  . . . . . . . . . . . . . . . . 148--157
              John D. Watts and   
                  Michel Dupuis   Parallel computation of the
                                  Mòller--Plesset second-order contribution
                                  to the electronic correlation energy . . 158--170
               R. J. Zauhar and   
                   R. S. Morgan   The rigorous computation of the
                                  molecular electric potential . . . . . . 171--187
                      Anonymous   Announcement . . . . . . . . . . . . . . 188--188
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 9, Number 3, April, 1988

               Ernesto Diez and   
         Jesús Palma and   
Jesús San-Fabián and   
           Joaquin Guilleme and   
           Angel L. Esteban and   
               Maria P. Galache   Effect of the substituents on the
                                  conformational behavior of five-membered
                                  rings: Application to the cis- and
                                  trans-2,5-dimethoxytetrahydrofuran . . . 189--199
          Kersti Hermansson and   
              George C. Lie and   
                Enrico Clementi   On velocity scaling in molecular
                                  dynamics simulations . . . . . . . . . . 200--203
             K. Balasubramanian   Computer generation of characteristic
                                  polynomials of edge-weighted graphs,
                                  heterographs, and directed graphs  . . . 204--211
              Derek Higgins and   
                  Colin Thomson   A theoretical study of the rotational
                                  isomers of nitrosomethanol by
                                  semiempirical (AM1) and ab initio
                                  methods  . . . . . . . . . . . . . . . . 212--221
              Nobuyuki Sato and   
                  Suehiro Iwata   Application of finite-element method to
                                  the two-dimensional Schrödinger equation  222--231
             Gilles Klopman and   
           Chandan Raychaudhury   A novel approach to the use of graph
                                  theory in structure--activity
                                  relationship studies. Application to the
                                  qualitative evaluation of mutagenicity
                                  in a series of nonfused ring aromatic
                                  compounds  . . . . . . . . . . . . . . . 232--243
         Raymond J. Abraham and   
                   Guy H. Grant   Charge calculations in molecular
                                  mechanics. V. Silicon compounds and
                                  $\pi$ bonding  . . . . . . . . . . . . . 244--256
                    M. Masamura   An efficient algorithm for solving
                                  eigenvalue problems of the type $HC =
                                  SCe$ or $FC = SCe$ . . . . . . . . . . . 257--268
                  Angelo Vedani   YETI: an interactive molecular mechanics
                                  program for small-molecule protein
                                  complexes  . . . . . . . . . . . . . . . 269--280
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 9, Number 4, June, 1988

        Lawrence R. Schmitz and   
         Norman L. Allinger and   
           Kenneth M. Flurchick   The stepwise heats of hydrogenation of
                                  barrelene, an ab initio study  . . . . . 281--287
         Raymond J. Abraham and   
                  Paul E. Smith   Charge calculations in molecular
                                  mechanics IV: a general method for
                                  conjugated systems . . . . . . . . . . . 288--297
               M. Pelissier and   
                  N. Komiha and   
                   J. P. Daudey   One-center expansion for pseudopotential
                                  matrix elements  . . . . . . . . . . . . 298--302
          M. I. Stankevitch and   
               S. S. Tratch and   
                  N. S. Zefirov   Combinatorial models and algorithms in
                                  chemistry. Search for isomorphisms and
                                  automorphisms of molecular graphs  . . . 303--314
          Gary L. Grunewald and   
             Mary W. Creese and   
             H. J. R. Weintraub   Conformational preferences in
                                  alkylbenzenes and aryl-alkylamines: a
                                  comparative study using CAMSEQ, MM2 and
                                  molecular dynamics methods . . . . . . . 315--326
          Michael K. Gilson and   
               Kim A. Sharp and   
                 Barry H. Honig   Calculating the electrostatic potential
                                  of molecules in solution: Method and
                                  error assessment . . . . . . . . . . . . 327--335
                   Carl Trindle   Quantum mechanics of pseudorotation in
                                  ring systems: an application of the
                                  MuMATH symbolic algebra system . . . . . 336--342
                Mark Lipton and   
                 W. Clark Still   The multiple minimum problem in
                                  molecular modeling. Tree searching
                                  internal coordinate conformational space 343--355
                   Thomas Laube   Construction of the best set of four
                                  orthonormal $2 s$--$2 p$ hybrid orbitals
                                  by least-squares methods . . . . . . . . 356--361
                    Misako Aida   Characteristics of the Watson-Crick type
                                  hydrogen-bonded DNA base pairs: an ab
                                  initio molecular orbital study . . . . . 362--368
            Walter M. F. Fabian   AM1 calculations of rotation around
                                  essential single bonds and preferred
                                  conformations in conjugated molecules    369--377
          Edie M. Rasmussen and   
          Geoffrey M. Downs and   
                  Peter Willett   Automatic classification of chemical
                                  structure databases using a highly
                                  parallel array processor . . . . . . . . 378--386
             Donald B. Boyd and   
             David W. Smith and   
        James J. P. Stewart and   
                   Erich Wimmer   Numerical sensitivity of trajectories
                                  across conformational energy
                                  hypersurfaces from geometry optimized
                                  molecular orbital calculations: AM1,
                                  MNDO, and MINDO/3  . . . . . . . . . . . 387--398
                    John Mullay   A method for calculating atomic charges
                                  in large molecules . . . . . . . . . . . 399--405
         K. Balasubramanian and   
                     Xiaoyu Liu   Computer generation of spectra of
                                  graphs: Applications to C$_{60}$
                                  clusters and other systems . . . . . . . 406--415
              D. B. Chesnut and   
                       C. Zhang   Modified MINDO/3 $^{13}$C chemical shift
                                  calculations for simple hydrocarbons . . 416--423
Lars-Gunnar Hammarström and   
            Tommy Liljefors and   
               Johann Gasteiger   Electrostatic interactions in molecular
                                  mechanics (MM2) calculations via PEOE
                                  partial charges I. Haloalkanes . . . . . 424--440
                      Anonymous   Announcement . . . . . . . . . . . . . . 441--441
                      Anonymous   Correction: Systematic Drug Receptor
                                  Mapping: A New Approach to the Analysis
                                  of Conformational Energy Calculations of
                                  Flexible Molecules with Application to
                                  Dopaminergic and Adrenergic Agonists
                                  Lilly Sanathanan, Elizabeth Danuher,
                                  Ki-Hwan Kim, and Yvonne Martin, J.
                                  Comput. Chem., \bf8, 1075 (1987) . . . . 441--441
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 9, Number 5, July, 1988

         Yurii N. Panchenko and   
  Sergei V. Krasnoshchiokov and   
                Charles W. Bock   Ab initio vibrational analysis of three
                                  rotamers of 2-propen-1-imine,
                                  H$_2$C\doublebondCH\bondHC\doublebondN\bondH, and methanimine, H$_2$C\doublebondN\bondH  443--454
                Lud\uek Matyska   Fast algorithm for ring perception . . . 455--459
        Lawrence R. Schmitz and   
         Norman L. Allinger and   
          Salvatore Profeta Jr.   Rotation around the C1 C2 bond of
                                  propylamine, an ab initio study  . . . . 460--464
                   J. Baker and   
                  P. M. W. Gill   An algorithm for the location of
                                  branching points on reaction paths . . . 465--475
            Clifford E. Dykstra   Efficient calculation of electrically
                                  based intermolecular potentials of
                                  weakly bonded clusters . . . . . . . . . 476--487
          Kenneth B. Wiberg and   
                 Mark A. Murcko   Barriers to rotation adjacent to double
                                  bonds. 4. Effect of basis set on
                                  structures, and of electron correlation
                                  on relative energies . . . . . . . . . . 488--494
               D. Michalska and   
               L. J. Schaad and   
                P. \vCarsky and   
          B. Andes Hess Jr. and   
                     C. S. Ewig   Basis set effects and the choice of
                                  reference geometry in ab initio
                                  calculations of vibrational spectra  . . 495--504
                      Per Linse   General algorithm for calculating
                                  vibrational--librational states of a
                                  rigid molecule in an external potential.
                                  Application to benzene--water complexes  505--517
            Vincenzo Barone and   
          Camilla Minichino and   
             Francesco Lelj and   
                     Nino Russo   Ab initio pseudopotential study of the
                                  fluxional behavior in tetrahydroborate
                                  complexes. Many-body contributions to
                                  the energy barriers of NaBH$_4$,
                                  AlH$_2$BH$_4$, and GaH$_2$BH$_4$ . . . . 518--521
              Alan P. Tonge and   
          Peter Murray-rust and   
         William A. Gibbons and   
            Lesley K. McLachlan   Determination of the major solution
                                  conformation of tyrocidine A, using
                                  molecular mechanics energy minimization
                                  and NMR-derived distance and torsion
                                  angle constraints  . . . . . . . . . . . 522--538
         William A. Glauser and   
           Douglas J. Raber and   
                  Brian Stevens   Electron donor-acceptor complexes:
                                  Evaluation of MNDO as a computational
                                  tool to probe intermolecular
                                  interactions . . . . . . . . . . . . . . 539--553
          Gustavo A. Arteca and   
                  Paul G. Mezey   Shape characterization of some molecular
                                  model surfaces . . . . . . . . . . . . . 554--563
           Alexander F. Sax and   
              Josef Kalcher and   
               Rudolf Janoschek   MC--SCF and CI calculations on four
                                  isomers of Si$_6$H$_6$ . . . . . . . . . 564--577
                P. Froelich and   
                     F. T. Chan   On the second-order terms of
                                  perturbation theory  . . . . . . . . . . 578--580
            Marina Lindblad and   
             Tapani A. Pakkanen   Surface model for ZnS thin films: ZnS
                                  clusters and chemisorption of ZnCl$_2$
                                  on ZnS surface . . . . . . . . . . . . . 581--590
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 9, Number 6, September, 1988

         Norman L. Allinger and   
             Randall A. Kok and   
                   Mita R. Imam   Hydrogen bonding in MM2  . . . . . . . . 591--595
               Zong Jie Liu and   
          Roland Van Rapenbusch   A fast, direct algorithm for the
                                  least-squares fitting of two sets of
                                  atomic coordinates of macromolecular
                                  structures . . . . . . . . . . . . . . . 596--599
          Gregory M. Wright and   
        Richard J. Simmonds and   
                 David E. Parry   Ab initio studies of the ground-state
                                  potential energy surface of formamide    600--603
             H. H. Jaffé   Treatment of symmetry in MO
                                  calculations. II. Numerical projection
                                  operators for molecular orbitals . . . . 604--607
          Gustavo A. Arteca and   
         Victoria B. Jammal and   
              Paul G. Mezey and   
                  Paul G. Mezey   Shape group studies of molecular
                                  similarity and regioselectivity in
                                  chemical reactions . . . . . . . . . . . 608--619
                 C. Van Alsenoy   Ab initio calculations on large
                                  molecules: the multiplicative integral
                                  approximation  . . . . . . . . . . . . . 620--626
        Shigeyoshi Yamamoto and   
            Umpei Nagashima and   
               Tomoo Aoyama and   
              Hiroshi Kashiwagi   Development of a program for MCSCF
                                  calculations with large basis sets . . . 627--635
              Tohru Okuyama and   
       Yoshikatsu Miyashita and   
           Shigehiko Kanaya and   
           Hiroyuki Katsumi and   
           Shin-Ichi Sasaki and   
                 Milan Randi\'c   Computer assisted structure--taste
                                  studies on sulfamates by pattern
                                  recognition method using graph
                                  theoretical invariants . . . . . . . . . 636--646
             Mounzer Dagher and   
                 Hafez Kobeissi   Vibrational eigenvalues for all levels
                                  for the Lennard-Jones potential  . . . . 647--649
        Stanley J. Watowich and   
              Eric S. Meyer and   
               Ray Hagstrom and   
                 Robert Josephs   A stable, rapidly converging conjugate
                                  gradient method for energy minimization  650--661
             John A. Brugge and   
          Bruce G. Buchanan and   
                 Oleg Jardetzky   Toward automating the process of
                                  determining polypeptide secondary
                                  structure from $^1$H NMR data  . . . . . 662--673
                W. C. Kreye and   
                 Prem Batra and   
                 Gordon Skinner   Analytic solutions to sets of
                                  first-order rate equations with up to
                                  six rate constants using a symbolic
                                  computer language SMP and application to
                                  biochemical kinetics . . . . . . . . . . 674--683
           Andrew J. Holder and   
                 David L. Wertz   Conformational energetics of
                                  1,3-dichloropropane as predicted by
                                  several calculations methods . . . . . . 684--688
            Erzsebet Lugosi and   
              Arthur T. Winfree   Simulation of wave-propagation in three
                                  dimensions using Fortran on the CYBER
                                  205  . . . . . . . . . . . . . . . . . . 689--701
              Derek Higgins and   
              Colin Thomson and   
                   Walter Thiel   Comparison of semiempirical MO methods
                                  for open-shell systems . . . . . . . . . 702--707
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 9, Number 7, October, 1988

         Raymond J. Abraham and   
                    G. H. Grant   A molecular mechanics study of the Si O
                                  bond and alkyl-silanes . . . . . . . . . 709--718
             Eisaku Miyoshi and   
                  Yoshiko Sakai   Applications of the model potential
                                  method to transition metal compounds . . 719--727
          Gustavo A. Arteca and   
                  Paul G. Mezey   Validity of the Hammond postulate and
                                  constraints on general one-dimensional
                                  reaction barriers  . . . . . . . . . . . 728--744
             Donald E. Williams   Representation of the molecular
                                  electrostatic potential by atomic
                                  multipole and bond dipole models . . . . 745--763
                    John Mullay   A simple method for calculating reliable
                                  atomic charges in large molecules  . . . 764--770
              Harry F. King and   
              Thomas R. Furlani   Computation of one and two electron
                                  spin-orbit integrals . . . . . . . . . . 771--778
         Rosanna Bonaccorsi and   
              Jocopo Tomasi and   
    Christopher A. Reynolds and   
                     C. Thomson   Ab initio calculations relevant to the
                                  mechanism of chemical carcinogenesis by
                                  $N$-nitrosamines. VIII. Effects of
                                  hydration on various reactions involved
                                  in the formation and metabolism of
                                  $N$-nitrosamines . . . . . . . . . . . . 779--783
Javier Fernández Sanz and   
             Julio Anguiano and   
                Jaume Vilarrasa   Theoretical calculations of proton
                                  affinities of azines. Prediction of the
                                  relative basicities and preferred
                                  protonation sites  . . . . . . . . . . . 784--789
   J. Fernández Rico and   
            R. López and   
              G. Ramírez   Calculation of the one-electron
                                  two-center integrals with STOS using
                                  recurrence-based algorithms  . . . . . . 790--797
                  Peter C. Jurs   Book Review: \booktitleSimilarity and
                                  clustering in chemical information
                                  systems, by Peter Willett, Research
                                  Studies Press, Letchworth,
                                  Hertfordshire, England, 230 + xii pp,
                                  \$54.95, (1987)} . . . . . . . . . . . . 798--798
              Robert T. Kroutil   Book Review: \booktitleChemometrics, by
                                  M. A. Sharaf, D. L. Illman, and B. R.
                                  Kowalski, Wiley, New York, 1986, 332 pp.
                                  \$49.95} . . . . . . . . . . . . . . . . 799--800
                K. D. Dobbs and   
                    W. J. Hehre   Erratum: Molecular orbital theory of the
                                  properties of inorganic and
                                  organometallic compounds 5. Extended
                                  basis sets for first-row transition
                                  metals . . . . . . . . . . . . . . . . . 801--801
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 9, Number 8, December, 1988

                   Karl Jug and   
         Hans-Peter Schluff and   
                 Hans Kupka and   
            Rüdiger Iffert   Structure and properties of small
                                  silicon and aluminum clusters  . . . . . 803--809
           Wolfgang Kliesch and   
               Klaus Schenk and   
           Dietmar Heidrich and   
                 Holger Dachsel   On the computation of stationary points
                                  on potential energy hypersurfaces  . . . 810--818
  A. González-Lafont and   
                J. M. Lluch and   
                   A. Oliva and   
              J. Bertrán   Hydration of Fe$^+$: a Monte Carlo
                                  simulation of water clusters and of a
                                  dilute aqueous solution  . . . . . . . . 819--826
           Toshiyasu Kimura and   
              Nobuyuki Sato and   
                  Suehiro Iwata   Application of the higher order
                                  finite-element method to one-dimensional
                                  Schrödinger equation  . . . . . . . . . . 827--835
                   J. Rubio and   
               J. M. Ricart and   
                       F. Illas   Doublet instability and the molecular
                                  structure of AlO$_2$ . . . . . . . . . . 836--843
             Hafez Kobeissi and   
            Majida Kobeissi and   
                    Ali El Hajj   On testing difference equations for the
                                  diatomic eigenvalue problem  . . . . . . 844--850
           Luis Carballeira and   
        Ricardo A. Mosquera and   
          Miguel A. Ríos   Molecular mechanics of peroxides. I.
                                  Parametrization and conformational
                                  analysis of linear compounds . . . . . . 851--860
                  Tamar Schlick   A modular strategy for generating
                                  starting conformations and data
                                  structures of polynucleotide helices for
                                  potential energy calculations  . . . . . 861--889
                  S. C. Kao and   
                    T. J. Tseng   The MT-MSX$\alpha$(R) method:
                                  Applications to Li$_2$, F$_2$, and N$_2$
                                  molecules  . . . . . . . . . . . . . . . 890--892
             John J. Houser and   
                 Gilles Klopman   A new tool for the rapid estimation of
                                  charge distribution  . . . . . . . . . . 893--904
                         J. Kao   Theoretical studies of conjugated
                                  systems containing C C and C N fragments
                                  and their alkyl and amino derivatives    905--923
                   R. L. Gordon   Note on the role of vibrational modes in
                                  molecular electronic transitions . . . . 924--929
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi


Journal of Computational Chemistry
Volume 10, Number 1, January, 1989

                 Xiaoyu Liu and   
             K. Balasubramanian   Computer generation of edge groups and
                                  edge colorings of graphs . . . . . . . . 1--13
         Benjamin M. Gimarc and   
               Baiching Dai and   
                    Jane J. Ott   Ab initio SCF MO results for the
                                  carborane isomers 3,5-C$_2$B$_6$H$_8$,
                                  1, 7-C$_2$B$_7$H$_9$, and
                                  1,2-C$_2$B$_7$H$_9$  . . . . . . . . . . 14--16
           Alice Chung-Phillips   Deorthogonalization of atomic originals
                                  in the CNDO approach . . . . . . . . . . 17--34
         Martin L. Williams and   
                 Jill E. Gready   Guanidinium-Type resonance stabilization
                                  and its biological implications. I. the
                                  guanidine and extended-guanidine series  35--54
                 Jesus P. Lopez   Stationary points on the potential
                                  energy surface of O$_2^-$HF and
                                  O$_2^-$H$_2$O  . . . . . . . . . . . . . 55--62
          Kenneth J. Miller and   
            Robert J. Hinde and   
                 Janet Anderson   First and second derivative matrix
                                  elements for the stretching, bending,
                                  and torsional energy . . . . . . . . . . 63--76
                    S. Ehrenson   Continuum radial dielectric functions
                                  for ion and dipole solution systems  . . 77--93
           Tomoko Sotomatsu and   
           Yoshiyuki Murata and   
                  Toshio Fujita   Correlation analysis of substituent
                                  effects on the acidity of benzoic acids
                                  by the AM1 method  . . . . . . . . . . . 94--98
      Salvatore Profeta Jr. and   
        Rayomand J. Unwalla and   
             Frank K. Cartledge   Simple alkyldisilanes: MM2 and ab initio
                                  studies of their structures and barriers
                                  to rotation  . . . . . . . . . . . . . . 99--103
           Marco Häser and   
              Reinhart Ahlrichs   Improvements on the direct SCF method    104--111
               Yoon Sup Lee and   
           Kyoung Koo Baeck and   
                   A. D. McLean   Basis set selections for relativistic
                                  self-consistent field calculations . . . 112--117
                  Rainer Glaser   The density integration approach to
                                  populations. A critical comparison of
                                  projection populations to populations
                                  defined by the theory of atoms in
                                  molecules  . . . . . . . . . . . . . . . 118--135
           Stelian Grigoras and   
                 Thomas H. Lane   Correction. Molecular mechanics
                                  parameters for organosilicon compounds
                                  calculated from ab initio computations   136--136
                      Anonymous   Meeting announcement . . . . . . . . . . 137--137
                      Anonymous   Forty years of quantum chemistry . . . . 138--138
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 10, Number 2, March, 1989

              David F. V. Lewis   The calculation of molar
                                  polarizabilities by the CNDO/2 method:
                                  Correlation with the hydrophobic
                                  parameter, $\log P$  . . . . . . . . . . 145--151
            J. M. L. Martin and   
      J. P. François and   
                     R. Gijbels   Combined bond polarization function
                                  basis sets for accurate ab initio
                                  calculation of the dissociation energies
                                  of AH$_n$ molecules (A = Li to F)  . . . 152--162
             Jae Young Choi and   
         Ernest R. Davidson and   
                    Ikchoon Lee   AM1 studies on the potential energy
                                  surface for the proton transfer in
                                  protonated water clusters, H$^+$
                                  (H$_2$O)$_n$ . . . . . . . . . . . . . . 163--175
                David R. Garmer   Extrapolation of the time-step bias in
                                  diffusion quantum Monte Carlo by a
                                  differential sampling technique  . . . . 176--185
         Meredith J. Jordan and   
                 Jill E. Gready   Guanidinium-Type resonance stabilization
                                  and its biological implications. 2. The
                                  doubly-extended-guanidine series . . . . 186--202
                Martin Saunders   Stochastic search for the conformations
                                  of bicyclic hydrocarbons . . . . . . . . 203--208
            James J. P. Stewart   Optimization of parameters for
                                  semiempirical methods I. Method  . . . . 209--220
            James J. P. Stewart   Optimization of parameters for
                                  semiempirical methods II. Applications   221--264
               Pinchas Aped and   
             Leah Schleifer and   
              Benzion Fuchs and   
                     Saul Wolfe   Probing the anomeric effect. The
                                  diaminomethylene group: Calculations of
                                  N\bondC\bondN-containing molecular
                                  systems  . . . . . . . . . . . . . . . . 265--283
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 10, Number 3, April, 1989

            Takeshi Kikuchi and   
      George Némethy and   
             Harold A. Scheraga   Spatial geometric arrangements of
                                  disulfide-crosslinked loops in nonplanar
                                  proteins . . . . . . . . . . . . . . . . 287--294
                 P. Redondo and   
               J. R. Flores and   
             J. Largo-Cabrerizo   Multiple solutions of unrestricted
                                  Hartree--Fock equations: the SNH$^+$
                                  radical as an example  . . . . . . . . . 295--301
             C. Van Alsenoy and   
           A. T. H. Lenstra and   
                    H. J. Geise   The gradient-optimized geometry of
                                  haloperidol at the 4-21G level . . . . . 302--308
           Alexander F. Sax and   
                  Josef Kalcher   MC--SCF and CI calculations on the
                                  Si$_4$H$_4$ system . . . . . . . . . . . 309--328
Günter Häfelinger and   
     Claus Ulrich Regelmann and   
    Tadeusz Marek Krygowski and   
              Krzysztof Wozniak   Basis set dependence, precision, and
                                  accuracy of full ab initio gradient
                                  optimizations of molecular structures of
                                  nonstrained hydrocarbons. I. CC bond
                                  lengths  . . . . . . . . . . . . . . . . 329--343
               Roland Lindh and   
       Per-Årke Malmquist   A submatrix algorithm for the
                                  matrix-vector multiplication of very
                                  large matrices . . . . . . . . . . . . . 344--345
            J. M. L. Martin and   
      J. P. François and   
                     R. Gijbels   Ab initio study of the proton affinity
                                  of a number of ortho-substituted
                                  pyridines  . . . . . . . . . . . . . . . 346--357
                H. Kobeissi and   
                  M. Dagher and   
                 A. El-Hajj and   
                    M. Kobeissi   On the computation of matrix elements
                                  between numerical wave functions: the
                                  canonical functions method . . . . . . . 358--366
            Russell J. Boyd and   
                Liang-Chen Wang   The effect of electron correlation on
                                  the topological and atomic properties of
                                  the electron density distributions of
                                  molecules  . . . . . . . . . . . . . . . 367--375
              Jun'Ichi Higo and   
                  Nobuhiro G\=o   Algorithm for rapid calculation of
                                  excluded volume of large molecules . . . 376--379
               Kei Takeuchi and   
              Chiaki Kuroda and   
                  Masaru Ishida   Prolog program for subgraph enumeration
                                  and calculation of molecular
                                  connectivity indexes . . . . . . . . . . 380--385
                M. E. Davis and   
                 J. A. McCammon   Solving the finite difference linearized
                                  Poisson--Boltzmann equation: a
                                  comparison of relaxation and conjugate
                                  gradient methods . . . . . . . . . . . . 386--391
             Steven M. Bachrach   Topological electron density analysis of
                                  phosphines, phosphaalkenes and
                                  phosphaalkynes . . . . . . . . . . . . . 392--406
      Edward M. Olefirowicz and   
                Ernest L. Eliel   Conformational analysis. 48. A molecular
                                  mechanics (MMP2) approach to the
                                  conformational analysis of methyl-,
                                  dimethyl- and trimethylisochromanes  . . 407--412
                    J. P. Braga   The rate of convergence of the $S$
                                  matrix for the renormalized Numerov and
                                  log-derivative methods . . . . . . . . . 413--416
                 Xiaoyu Liu and   
             K. Balasubramanian   Computer generation of the character
                                  tables of the symmetric groups (S$_n$)   417--425
      Javier Catalán and   
Marta Sánchez-Cabezudo and   
 José Luis G. De Paz and   
        José Elguero and   
             Robert W. Taft and   
                Frederick Anvia   The tautomerism of 1,2,3-triazole,
                                  3(5)-methylpyrazole and their cations    426--433
                      Anonymous   Announcement . . . . . . . . . . . . . . 434--434
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 10, Number 4, June, 1989

             Elmar Kaufmann and   
 Paul von Ragué Schleyer   Degenerate lithium-hydrogen exchange
                                  reactions: Ab initio models for
                                  metallation mechanisms involving H$_2$,
                                  CH$_4$, NH$_3$, H$_2$O, and HF . . . . . 437--448
                   R. Voets and   
      J.-P. François and   
            J. M. L. Martin and   
                 J. Mullens and   
                 J. Yperman and   
               L. C. Van Poucke   Theoretical study of the proton
                                  affinities of 2-, 3-, and
                                  4-monosubstituted pyridines in the gas
                                  phase by means of MINDO/3, MNDO, and AM1 449--467
           M. Alcamí and   
            J. L. G. De Paz and   
         M. Yáñez   Nitrogen inversion barriers in
                                  three-membered rings. An ab initio
                                  molecular orbital study  . . . . . . . . 468--478
              M. N. Bellido and   
              J. A. C. Rullmann   Atomic charge models for polypeptides
                                  derived from ab initio calculations  . . 479--487
                     R. S. Chen   Monte Carlo simulations for the study of
                                  hemoglobin-fragment conformations  . . . 488--494
            Knut Faegri Jr. and   
                      Gil Biran   Basis set quality versus size II.
                                  Approximate GTO wave functions for
                                  second row transition metal atoms  . . . 495--502
              Jenn-Huei Lii and   
             Steven Gallion and   
             Charles Bender and   
  Håkan Wikström and   
         Norman L. Allinger and   
       Kenneth M. Flurchick and   
                   M. M. Teeter   Molecular mechanics (MM2) calculations
                                  on peptides and on the protein Crambin
                                  using the CYBER 205  . . . . . . . . . . 503--513
         Steven M. Bachrach and   
            Andrew Streitwieser   Application of various population
                                  methods to some oxygenated compounds . . 514--519
           Dan F\uarca\csiu and   
             Patrick Walter and   
                   Kelly Sheils   Calculation of number and free energy of
                                  the conformers of linear alkanes with
                                  medium and long chains. Implications for
                                  catalysis  . . . . . . . . . . . . . . . 520--528
                     Tom Darden   A method for fitting a smooth ribbon to
                                  curved DNA . . . . . . . . . . . . . . . 529--551
                S. L. Price and   
             R. J. Harrison and   
                    M. F. Guest   An ab initio distributed multipole study
                                  of the electrostatic potential around an
                                  undecapeptide cyclosporin derivative and
                                  a comparison with point charge
                                  electrostatic models . . . . . . . . . . 552--567
             George P. Ford and   
           Christopher T. Smith   An MNDO molecular orbital study of the
                                  reactions of protonated oxirane
                                  derivatives (XCHCH$_2$OH$^+$, X = CN,
                                  Cl, CH$_3$, Ph) with simple
                                  nucleophiles. Implications for
                                  regioselectivity in the reactions of
                                  electrophiles with nucleic acid bases    568--592
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 10, Number 5, July, 1989

         Kenny B. Lipkowitz and   
                Richard Zegarra   Theoretical studies in molecular
                                  recognition: Rebek's cleft . . . . . . . 595--602
              Janet E. Del Bene   An ab initio molecular orbital study of
                                  the structures and energies of neutral
                                  and charged bimolecular complexes of
                                  NH$_3$ with the hydrides AH$_n$ (A = N,
                                  O, F, P, S, and Cl)  . . . . . . . . . . 603--615
                  F. Floris and   
                      J. Tomasi   Evaluation of the dispersion
                                  contribution to the solvation energy. A
                                  simple computational model in the
                                  continuum approximation  . . . . . . . . 616--627
      Heinrich R. Karfunkel and   
               Veronique Eyraud   An algorithm for the representation and
                                  computation of supermolecular surfaces
                                  and volumes  . . . . . . . . . . . . . . 628--634
               Julia C. Tai and   
              Jenn-Huei Lii and   
             Norman L. Allinger   A molecular mechanics (MM2) study of
                                  Furan, Thiophene, and related compounds  635--647
              D. B. Chesnut and   
                    K. D. Moore   Locally dense basis sets for chemical
                                  shift calculations . . . . . . . . . . . 648--659
              Michael Sabio and   
                     Sid Topiol   $3 s$- Versus $1 s$-type Gaussian
                                  primitives: Modifications of the
                                  3-21G(*) basis set for the sulfur atom   660--672
           Laurent G. Boulu and   
              Gordon M. Crippen   Voronoi binding site models: Calculation
                                  of binding modes and influence of drug
                                  binding data accuracy  . . . . . . . . . 673--682
             Milan Randi\'c and   
               Haruo Hosoya and   
              Oskar E. Polansky   On the construction of the matching
                                  polynomial for unbranched catacondensed
                                  benzenoids . . . . . . . . . . . . . . . 683--697
               Haruo Hosoya and   
             K. Balasubramanian   Computational algorithms for matching
                                  polynomials of graphs from the
                                  characteristic polynomials of
                                  edge-weighted graphs . . . . . . . . . . 698--710
              D. H. Gregory and   
                    J. T. Gerig   Force field parameterization for the
                                  4-fluorophenyl group . . . . . . . . . . 711--717
         Kenny B. Lipkowitz and   
                Brian Baker and   
                Richard Zegarra   Theoretical studies in molecular
                                  recognition: Enantioselectivity in
                                  chiral chromatography  . . . . . . . . . 718--732
           Alice Chung-Phillips   Methods for the Fourier-series expansion
                                  of torsional energies  . . . . . . . . . 733--747
                      Anonymous   Announcement . . . . . . . . . . . . . . 748--748
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 10, Number 6, September, 1989

               T. W. Dingle and   
                S. Huzinaga and   
                 M. Klobukowski   Contraction of the well-tempered
                                  Gaussian basis sets: the first-row
                                  diatomic molecules . . . . . . . . . . . 753--769
         Millard H. Lambert and   
             Harold A. Scheraga   Pattern recognition in the prediction of
                                  protein structure. I. Tripeptide
                                  conformational probabilities calculated
                                  from the amino acid sequence . . . . . . 770--797
         Millard H. Lambert and   
             Harold A. Scheraga   Pattern recognition in the prediction of
                                  protein structure. II. Chain
                                  conformation from a probability-directed
                                  search procedure . . . . . . . . . . . . 798--816
         Millard H. Lambert and   
             Harold A. Scheraga   Pattern recognition in the prediction of
                                  protein structure. III. An
                                  importance-sampling minimization
                                  procedure  . . . . . . . . . . . . . . . 817--831
             Soo Gyeong Cho and   
        Rayomand J. Unwalla and   
         Frank K. Cartledge and   
          Salvatore Profeta Jr.   Chlorosilanes: Development and
                                  application of MM2 force field
                                  parameters . . . . . . . . . . . . . . . 832--849
                D. K. Chang and   
                     D. W. Urry   Polypentapeptide of elastin: Damping of
                                  internal chain dynamics on extension . . 850--855
             Marvin Waldman and   
                 Brian B. Masek   Analytical energy derivatives and normal
                                  modes in force fields employing
                                  lone-pair pseudoatoms  . . . . . . . . . 856--860
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 10, Number 7, October, 1989

           Paul Müller and   
                    Jiri Mareda   Steric effects on reaction rates. XI.
                                  Solvolysis of tertiary carbon substrates
                                  rationalized by molecular mechanics
                                  calculations . . . . . . . . . . . . . . 863--868
   J. Fernández Rico and   
            R. López and   
              G. Ramírez   Improved algorithm for the calculation
                                  of one-electron two-center integrals
                                  with STOs  . . . . . . . . . . . . . . . 869--874
            J. M. L. Martin and   
      J. P. François and   
                     R. Gijbels   Combined bond-polarization basis sets
                                  for accurate determination of
                                  dissociation energies. II. Basis set
                                  superposition error as a function of the
                                  parent basis set . . . . . . . . . . . . 875--886
           Angel L. Esteban and   
           Maria P. Galache and   
             Francisco Mora and   
               Ernesto Diez and   
               Jesus San Fabian   Long-Range proton-proton coupling
                                  constants. I. Propanic coupling
                                  involving a methyl group $^4$J$_{MeH}$   887--895
              Gordon M. Crippen   Linearized embedding: a new metric
                                  matrix algorithm for calculating
                                  molecular conformations subject to
                                  geometric constraints  . . . . . . . . . 896--902
          David M. Ferguson and   
         William A. Glauser and   
               Douglas J. Raber   Molecular mechanics conformational
                                  analysis of cyclononane using the RIPS
                                  method and comparison with
                                  quantum-mechanical calculations  . . . . 903--910
             L. Carballeira and   
             R. A. Mosquera and   
                     M. A. Rios   Molecular mechanics of peroxides. II.
                                  Cyclic compounds . . . . . . . . . . . . 911--920
               Virginia Yip and   
                      Ron Elber   Calculations of a list of neighbors in
                                  Molecular Dynamics simulations . . . . . 921--927
               Ludwik Adamowicz   Coupled cluster method with first-order
                                  correlation orbitals versus
                                  multireference configuration interaction
                                  method. Accurate calculations for HF,
                                  H$_2$O, and NH$_3$ . . . . . . . . . . . 928--934
              Xue-Feng Zhou and   
                    Peter Pulay   Characters for symmetric and
                                  antisymmetric higher powers of
                                  representations: Application to the
                                  number of anharmonic force constants in
                                  symmetrical molecules  . . . . . . . . . 935--938
           Peter L. Cummins and   
                 Jill E. Gready   Computational strategies for the
                                  optimization of equilibrium geometries
                                  and transition-state structures at the
                                  semiempirical level  . . . . . . . . . . 939--950
                  Tamar Schlick   A recipe for evaluating and
                                  differentiating $\cos \varphi$
                                  expressions  . . . . . . . . . . . . . . 951--956
                   Xiaoping Cao   Molecular symmetry and ab initio
                                  calculations. I. Symmetry-matrix and
                                  symmetry-supermatrix . . . . . . . . . . 957--962
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi

Journal of Computational Chemistry
Volume 10, Number 8, December, 1989

                   Karl Jug and   
             Eckhard Fasold and   
               M. S. Gopinathan   A concept of charge and valence for ab
                                  initio wave functions  . . . . . . . . . 965--974
    José W. Saldanha and   
             Brendan Howlin and   
              Louis Du Toit and   
                  Rex A. Palmer   The dynamics of gallamine: a potent
                                  neuromuscular blocker. A determination
                                  by quantum mechanics and molecular
                                  dynamics (i) in vacuo studies  . . . . . 975--981
              Matthew Clark and   
      Richard D. Cramer III and   
          Nicole Van Opdenbosch   Validation of the general purpose Tripos
                                  5.2 force field  . . . . . . . . . . . . 982--1012
                   G. L. Silver   Bivariate interpolation for experimental
                                  designs  . . . . . . . . . . . . . . . . 1013--1015
          Jan K. Labanowski and   
     Richard A. Dammkoehler and   
                     Ioan Motoc   Orbital electronegativity and analytical
                                  representation of atom valence state
                                  energy . . . . . . . . . . . . . . . . . 1016--1030
               Duli C. Jain and   
             Denyse De Gale and   
               Anne-Marie Sapse   A theoretical study of solvation
                                  energies of FCH$_2$COO$^-$, FCH$_2$COOH,
                                  and F$_2$CHCOO$^-$ . . . . . . . . . . . 1031--1037
           Carol A. Venanzi and   
         Preston M. Canzius and   
              Zhifeng Zhang and   
               Jeffrey D. Bunce   A molecular mechanics analysis of
                                  molecular recognition by cyclodextrin
                                  mimics of $\alpha$-chymotrypsin  . . . . 1038--1052
                      Anonymous   Masthead . . . . . . . . . . . . . . . . fmi